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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 | 2937 | 2937 | 64.790 | 1.0434 | 182.63 | 0.16 | 0.28 | |
| 2 | A1 | 1794 | 1794 | 92.297 | 5.7812 | 5.09 | 0.39 | 0.56 | |
| 3 | A1 | 1562 | 1562 | 11.022 | 1.1552 | 14.10 | 0.56 | 0.72 | |
| 4 | B1 | 1218 | 1218 | 2.970 | 1.3659 | 2.08 | 0.75 | 0.86 | |
| 5 | B2 | 3001 | 3001 | 135.919 | 1.1206 | 97.66 | 0.75 | 0.86 | |
| 6 | B2 | 1286 | 1286 | 9.670 | 1.3403 | 5.43 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5899 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5899 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 |