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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 | 3003 | 2882 | 1.0448 | |||||
| 2 | A1 | 1772 | 1701 | 4.8939 | |||||
| 3 | A1 | 1562 | 1499 | 1.1968 | |||||
| 4 | B1 | 1189 | 1141 | 1.36 | |||||
| 5 | B2 | 3080 | 2956 | 1.1211 | |||||
| 6 | B2 | 1277 | 1225 | 1.3316 |
Unscaled Zero Point Vibrational Energy (zpe) 5941 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5701 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 |