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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 | A' | 3573 | 3310 | 0.398 | 1.0756 | ||||
| 2 | A' | 3233 | 2995 | 28.101 | 1.1144 | ||||
| 3 | A' | 3136 | 2906 | 34.379 | 1.0593 | ||||
| 4 | A' | 1778 | 1647 | 18.589 | 4.4638 | ||||
| 5 | A' | 1540 | 1426 | 7.809 | 1.1869 | ||||
| 6 | A' | 1424 | 1319 | 42.204 | 1.3855 | ||||
| 7 | A' | 1106 | 1025 | 36.717 | 1.0731 | ||||
| 8 | A" | 1208 | 1120 | 47.693 | 1.0691 | ||||
| 9 | A" | 1147 | 1063 | 14.689 | 1.3639 |
Unscaled Zero Point Vibrational Energy (zpe) 9073 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8406 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 |
|---|---|---|---|---|
| A' | 1 | 7 | active | active |
| A" | 1 | 2 | active | active |