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Calculated Frequencies for HOCl (hypochlorous acid) 1A' Cs

wB97X-D/3-21G* 1A' CS

19 05 15 13 41
InChI=1S/ClHO/c1-2/h2H INChIKey=QWPPOHNGKGFGJK-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 A' 3509 3326 27.830 1.0678 83.73 0.31 0.48
2 A' 1307 1239 49.376 1.0734 5.87 0.71 0.83
3 A' 730 692 0.255 17.3341 18.59 0.32 0.49
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 2773 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 2628 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 Cs

Rep deg. n vib IR R
A' 1 3 active active
A" 1 0 active active