return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for H2CO (Formaldehyde) 1A1 C2v

mPW1PW91/6-311G** 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 2904 2779 63.452 1.0446 171.22 0.17 0.29
2 A1 1861 1780 114.448 7.8487 5.24 0.55 0.71
3 A1 1545 1478 7.633 1.0961 12.49 0.63 0.77
4 B1 1212 1160 2.630 1.3708 1.27 0.75 0.86
5 B2 2960 2831 157.831 1.1205 92.44 0.75 0.86
6 B2 1277 1221 14.652 1.347 4.59 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 5880 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5625 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