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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | 3107 | 2829 | 64.104 | 1.0491 | 147.92 | 0.11 | 0.20 | |
| 2 | A1 | 1978 | 1801 | 155.502 | 7.7957 | 14.90 | 0.22 | 0.36 | |
| 3 | A1 | 1630 | 1484 | 20.653 | 1.0922 | 7.50 | 0.40 | 0.57 | |
| 4 | B1 | 1326 | 1207 | 4.250 | 1.3681 | 0.02 | 0.75 | 0.86 | |
| 5 | B2 | 3186 | 2901 | 93.379 | 1.1196 | 67.66 | 0.75 | 0.86 | |
| 6 | B2 | 1348 | 1227 | 20.462 | 1.3477 | 0.71 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6287 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 5725 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 |