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

M06-2X/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 1142 1142 525.760 13.5904 1.41 0.71 0.83
2 A1 799 799 53.009 17.4178 4.67 0.01 0.02
3 A1 478 478 0.103 26.2365 5.63 0.35 0.52
4 E 1312 1312 340.699 13.2369 0.41 0.75 0.86
5 E 568 568 3.531 18.099 1.32 0.75 0.86
6 E 351 351 0.090 20.34 1.61 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 3440 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3440 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