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

B1B95/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 1101 1101 474.296 13.4613 1.26 0.54 0.70
2 A1 783 783 36.966 17.6974 10.34 0.01 0.01
3 A1 474 474 0.014 26.0987 5.35 0.24 0.39
4 E 1224 1224 292.042 13.2248 1.41 0.75 0.86
5 E 552 552 1.672 18.124 0.71 0.75 0.86
6 E 342 342 0.004 20.3492 0.81 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 3297 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3297 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