Infrared and Raman spectra and theoretical study of methyl trifluoromethyl sulfone, CF3SO2CH3

L. E. FERNÁNDEZ; A. BEN ALTABEF; A. C. FANTONI; E. L. VARETTI

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.

PERGAMON-ELSEVIER SCIENCE LTD

Año: 2000 vol. 56 p. 2379 - 2389

1386-1425

The infrared and Raman spectra were obtained for liquid CF3SO2CH3, as well as the infrared spectrum of the gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. 3SO2CH3, as well as the infrared spectrum of the gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP:6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved. :6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules. © 2000 Elsevier Science B.V. All rights reserved.