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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 | 3005 | 3005 | 78.974 | 1.0486 | 165.44 | 0.18 | 0.31 | |
| 2 | A1 | 1716 | 1716 | 58.979 | 4.0321 | 6.65 | 0.08 | 0.15 | |
| 3 | A1 | 1536 | 1536 | 20.029 | 1.2573 | 20.13 | 0.58 | 0.74 | |
| 4 | B1 | 1199 | 1199 | 18.879 | 1.3556 | 0.05 | 0.75 | 0.86 | |
| 5 | B2 | 3097 | 3097 | 159.753 | 1.1198 | 77.29 | 0.75 | 0.86 | |
| 6 | B2 | 1264 | 1264 | 8.537 | 1.3279 | 5.72 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5909 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5909 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 |