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 | 1959 | 1876 | 0.000 | 1.0213 | ||||
2 | Ag | 1522 | 1458 | 0.000 | 1.0127 | ||||
3 | Ag | 736 | 705 | 0.000 | 1.0836 | ||||
4 | Ag | 375 | 359 | 0.000 | 8.0462 | ||||
5 | Au | 413 | 396 | 0.000 | 1.0078 | ||||
6 | B1g | 1970 | 1887 | 0.000 | 1.0641 | ||||
7 | B1g | 453 | 434 | 0.000 | 1.1821 | ||||
8 | B1u | 1293 | 1238 | 290.556 | 1.057 | ||||
9 | B1u | 622 | 596 | 240.198 | 1.0614 | ||||
10 | B2g | 1403 | 1344 | 0.000 | 1.0141 | ||||
11 | B2g | 476 | 456 | 0.000 | 1.1948 | ||||
12 | B2u | 1977 | 1893 | 349.277 | 1.0656 | ||||
13 | B2u | 817 | 782 | 174.699 | 1.0522 | ||||
14 | B2u | 182 | 174 | 11.553 | 1.0085 | ||||
15 | B3g | 740 | 709 | 0.000 | 1.0078 | ||||
16 | B3u | 1953 | 1870 | 121.538 | 1.0179 | ||||
17 | B3u | 1471 | 1409 | 1025.556 | 1.0409 | ||||
18 | B3u | 692 | 663 | 573.572 | 1.0669 |
Unscaled Zero Point Vibrational Energy (zpe) 9527 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9124 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 | 4 | active | |
Au | 1 | 1 | ||
B1g | 1 | 2 | active | |
B1u | 1 | 2 | active | |
B2g | 1 | 2 | active | |
B2u | 1 | 3 | active | |
B3g | 1 | 1 | active | |
B3u | 1 | 3 | active |