| |
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 | 2958 | 2958 | 61.823 | 1.0449 | ||||
| 2 | A1 | 1813 | 1813 | 89.553 | 6.726 | ||||
| 3 | A1 | 1549 | 1549 | 12.630 | 1.1219 | ||||
| 4 | B1 | 1208 | 1208 | 5.965 | 1.3639 | ||||
| 5 | B2 | 3029 | 3029 | 89.837 | 1.1212 | ||||
| 6 | B2 | 1282 | 1282 | 11.775 | 1.339 |
Unscaled Zero Point Vibrational Energy (zpe) 5919 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5919 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 | active | |
| B1 | 1 | 1 | active | active |
| B2 | 1 | 2 | active | active |