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' | 3686 | 3612 | 33.368 | 1.0701 | ||||
2 | A' | 3587 | 3514 | 0.530 | 1.0358 | ||||
3 | A' | 3255 | 3189 | 558.872 | 1.0516 | ||||
4 | A' | 1582 | 1550 | 59.567 | 1.0783 | ||||
5 | A' | 1538 | 1507 | 122.311 | 1.0971 | ||||
6 | A' | 501 | 491 | 96.219 | 1.0759 | ||||
7 | A' | 310 | 304 | 24.823 | 8.4305 | ||||
8 | A' | 147 | 144 | 463.884 | 1.0828 | ||||
9 | A" | 3757 | 3681 | 65.546 | 1.087 | ||||
10 | A" | 905 | 886 | 229.430 | 1.0478 | ||||
11 | A" | 178 | 175 | 260.490 | 1.064 | ||||
12 | A" | 55i | 53i | 3.039 | 1.0426 |
Unscaled Zero Point Vibrational Energy (zpe) 9696 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 9499 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 | 8 | active | active |
A" | 1 | 4 | active | active |