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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 | 2918 | 2918 | 64.741 | 1.0434 | 177.89 | 0.17 | 0.28 | |
| 2 | A1 | 1802 | 1802 | 91.507 | 6.3479 | 3.49 | 0.57 | 0.72 | |
| 3 | A1 | 1554 | 1554 | 7.969 | 1.1349 | 14.30 | 0.60 | 0.75 | |
| 4 | B1 | 1210 | 1210 | 2.530 | 1.3688 | 1.38 | 0.75 | 0.86 | |
| 5 | B2 | 2973 | 2973 | 160.974 | 1.1206 | 98.72 | 0.75 | 0.86 | |
| 6 | B2 | 1281 | 1281 | 14.244 | 1.343 | 4.86 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5869 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5869 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 |