| |
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 | 2940 | 2800 | 50.791 | 1.0476 | 139.42 | 0.17 | 0.29 | |
| 2 | A1 | 1897 | 1807 | 106.184 | 8.0618 | 5.05 | 0.29 | 0.45 | |
| 3 | A1 | 1550 | 1476 | 6.556 | 1.0888 | 12.88 | 0.61 | 0.76 | |
| 4 | B1 | 1215 | 1158 | 2.338 | 1.3703 | 1.74 | 0.75 | 0.86 | |
| 5 | B2 | 3005 | 2862 | 124.949 | 1.119 | 66.06 | 0.75 | 0.86 | |
| 6 | B2 | 1280 | 1219 | 16.459 | 1.3487 | 4.82 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5944 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 5661 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 |