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 | Ag | 263 | 253 | 0.000 | 26.9992 | ||||
2 | Ag | 133 | 128 | 0.000 | 28.5255 | ||||
3 | B1u | 287 | 275 | 95.127 | 26.6049 | ||||
4 | B2u | 229 | 220 | 93.825 | 26.6049 | ||||
5 | B3g | 237 | 227 | 0.000 | 25.5427 | ||||
6 | B3u | 92 | 88 | 61.449 | 26.6049 |
Unscaled Zero Point Vibrational Energy (zpe) 620 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 596 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 |
---|---|---|---|---|
Ag | 1 | 2 | active | |
Au | 1 | 0 | ||
B1g | 1 | 0 | active | |
B1u | 1 | 1 | active | |
B2g | 1 | 0 | active | |
B2u | 1 | 1 | active | |
B3g | 1 | 1 | active | |
B3u | 1 | 1 | active |