return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for CF3Cl (Methane, chlorotrifluoro-) 1A1 C3v

CCD/daug-cc-pVDZ 1A1 C3V

19 05 15 13 41
InChI=1S/CClF3/c2-1(3,4)5 INChIKey=AFYPFACVUDMOHA-UHFFFAOYSA-N
Mode
Number
Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensity
(km/mol)
reduced mass
(u)
description Raman Act
4/u)
Dep P Dep U
1 A1 1131 1131 449.633 13.3146      
2 A1 781 781 25.210 17.9842      
3 A1 484 484 0.349 26.0426      
4 E 1244 1244 551.356 13.2175      
5 E 556 556 3.845 18.1361      
6 E 353 353 0.000 20.3551      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 3351 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3351 cm-1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.

List of Irreducible Representations for C3v

Rep deg. n vib IR R
A1 1 3 active active
A2 1 0
E 2 3 active active