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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 | 2891 | 2805 | 71.510 | 1.0441 | 185.20 | 0.11 | 0.20 | |
| 2 | A1 | 1802 | 1749 | 108.815 | 7.6555 | 8.96 | 0.33 | 0.49 | |
| 3 | A1 | 1513 | 1468 | 12.715 | 1.1006 | 8.49 | 0.43 | 0.60 | |
| 4 | B1 | 1194 | 1159 | 6.117 | 1.3669 | 0.23 | 0.75 | 0.86 | |
| 5 | B2 | 2959 | 2871 | 115.878 | 1.121 | 109.14 | 0.75 | 0.86 | |
| 6 | B2 | 1246 | 1209 | 11.143 | 1.3432 | 1.04 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5803 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 5631 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 |