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Calculated Frequencies for H2CO (Formaldehyde) 1A1 C2v

B3LYPultrafine/aug-cc-pVDZ 1A1 C2V

19 05 15 13 41
InChI=1S/CH2O/c1-2/h1H2 INChIKey=WSFSSNUMVMOOMR-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 2891 2805 71.510 1.0441 185.20 0.11 0.20
2 A1 1802 1749 108.815 7.6555 8.96 0.33 0.49
3 A1 1513 1468 12.715 1.1006 8.49 0.43 0.60
4 B1 1194 1159 6.117 1.3669 0.23 0.75 0.86
5 B2 2959 2871 115.878 1.121 109.14 0.75 0.86
6 B2 1246 1209 11.143 1.3432 1.04 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 5803 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 5631 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 C2v

Rep deg. n vib IR R
A1 1 3 active active
A2 1 0 active
B1 1 1 active active
B2 1 2 active active