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 OBrO (Bromine dioxide radical) 2B1 C2v

PBEPBE/aug-cc-pVTZ 2B1 C2V

19 05 15 13 41
InChI=1S/BrO2/c2-1-3 INChIKey=SISAYUDTHCIGLM-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 801 795 3.745 17.648 48.62 0.17 0.28
2 A1 305 303 11.785 18.5192 4.02 0.67 0.81
3 B2 841 836 62.046 19.4604 11.14 0.75 0.86
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 974 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 967 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 2 active active
A2 1 0 active
B1 1 0 active active
B2 1 1 active active