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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 | Ag | 281 | 266 | 0.000 | 26.7094 | ||||
| 2 | Ag | 132 | 125 | 0.000 | 28.8563 | ||||
| 3 | B1u | 297 | 281 | 96.291 | 26.6049 | ||||
| 4 | B2u | 245 | 232 | 103.676 | 26.6049 | ||||
| 5 | B3g | 252 | 238 | 0.000 | 25.7235 | ||||
| 6 | B3u | 94 | 89 | 73.582 | 26.6049 |
Unscaled Zero Point Vibrational Energy (zpe) 650 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 616 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 |
|---|---|---|---|---|
| Ag | 1 | 2 | active | |
| Au | 1 | 0 | ||
| B1g | 1 | 0 | active | |
| B1u | 1 | 1 | active | |
| B2g | 1 | 0 | active | |
| B2u | 1 | 1 | active | |
| B3g | 1 | 1 | active | |
| B3u | 1 | 1 | active |