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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 | 2780 | 2754 | 72.632 | 1.0426 | 195.39 | 0.17 | 0.29 | |
| 2 | A1 | 1777 | 1761 | 101.548 | 7.4341 | 4.38 | 0.67 | 0.80 | |
| 3 | A1 | 1492 | 1478 | 6.074 | 1.107 | 14.24 | 0.64 | 0.78 | |
| 4 | B1 | 1155 | 1144 | 3.032 | 1.3723 | 2.15 | 0.75 | 0.86 | |
| 5 | B2 | 2815 | 2789 | 199.499 | 1.1212 | 118.95 | 0.75 | 0.86 | |
| 6 | B2 | 1228 | 1217 | 11.289 | 1.3469 | 6.26 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5623 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 5572 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 |