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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 | 2904 | 2779 | 63.452 | 1.0446 | 171.22 | 0.17 | 0.29 | |
| 2 | A1 | 1861 | 1780 | 114.448 | 7.8487 | 5.24 | 0.55 | 0.71 | |
| 3 | A1 | 1545 | 1478 | 7.633 | 1.0961 | 12.49 | 0.63 | 0.77 | |
| 4 | B1 | 1212 | 1160 | 2.630 | 1.3708 | 1.27 | 0.75 | 0.86 | |
| 5 | B2 | 2960 | 2831 | 157.831 | 1.1205 | 92.44 | 0.75 | 0.86 | |
| 6 | B2 | 1277 | 1221 | 14.652 | 1.347 | 4.59 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5880 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5625 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 |