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

B1B95/cc-pCVTZ 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 1115 1115 489.582 13.5151 1.20 0.73 0.85
2 A1 796 796 44.214 17.559 5.56 0.01 0.02
3 A1 476 476 0.267 26.201 5.04 0.34 0.50
4 E 1247 1247 300.401 13.2167 0.53 0.75 0.86
5 E 565 565 1.998 18.1395 1.02 0.75 0.86
6 E 347 347 0.026 20.3425 1.15 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 3352 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3352 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