| |
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 | |
| Mode Number |
Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensity (km/mol) |
reduced mass (u) |
description | Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|---|---|
| 1 | A1 | 1131 | 1131 | 449.633 | 13.3146 | ||||
| 2 | A1 | 781 | 781 | 25.210 | 17.9842 | ||||
| 3 | A1 | 484 | 484 | 0.349 | 26.0426 | ||||
| 4 | E | 1244 | 1244 | 551.356 | 13.2175 | ||||
| 5 | E | 556 | 556 | 3.845 | 18.1361 | ||||
| 6 | E | 353 | 353 | 0.000 | 20.3551 |
Unscaled Zero Point Vibrational Energy (zpe) 3351 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3351 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.
| Rep | deg. | n vib | IR | R |
|---|---|---|---|---|
| A1 | 1 | 3 | active | active |
| A2 | 1 | 0 | ||
| E | 2 | 3 | active | active |