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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 | 3499 | 2857 | 1.821 | 1.0643 | 38.69 | 0.19 | 0.31 | |
| 2 | A1 | 2100 | 1715 | 8.476 | 5.0616 | 6.72 | 0.08 | 0.14 | |
| 3 | A1 | 1767 | 1443 | 4.149 | 1.1629 | 16.39 | 0.71 | 0.83 | |
| 4 | B1 | 1279 | 1044 | 6.154 | 1.3684 | 0.01 | 0.75 | 0.86 | |
| 5 | B2 | 3646 | 2977 | 19.893 | 1.1152 | 24.53 | 0.75 | 0.86 | |
| 6 | B2 | 1398 | 1141 | 29.586 | 1.3449 | 3.05 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6844 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 5588 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 |