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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 | 3183 | 2972 | 3.149 | 1.1005 | ||||
| 2 | A1 | 3055 | 2852 | 19.659 | 1.0391 | ||||
| 3 | A1 | 1520 | 1419 | 0.010 | 1.1505 | ||||
| 4 | A1 | 1421 | 1327 | 3.341 | 1.2303 | ||||
| 5 | A1 | 1351 | 1262 | 102.859 | 3.4696 | ||||
| 6 | A1 | 1046 | 976 | 0.967 | 1.6102 | ||||
| 7 | A1 | 727 | 679 | 0.000 | 4.3687 | ||||
| 8 | A1 | 373 | 348 | 0.454 | 2.4029 | ||||
| 9 | A2 | 3109 | 2903 | 0.000 | 1.0986 | ||||
| 10 | A2 | 1492 | 1393 | 0.000 | 1.0492 | ||||
| 11 | A2 | 941 | 879 | 0.000 | 1.2138 | ||||
| 12 | A2 | 93 | 87 | 0.000 | 1.0199 | ||||
| 13 | B1 | 3115 | 2908 | 19.147 | 1.0983 | ||||
| 14 | B1 | 1513 | 1413 | 17.805 | 1.0434 | ||||
| 15 | B1 | 1095 | 1022 | 0.501 | 1.704 | ||||
| 16 | B1 | 446 | 417 | 1.840 | 2.2413 | ||||
| 17 | B1 | 167 | 156 | 0.382 | 1.0844 | ||||
| 18 | B2 | 3181 | 2970 | 8.302 | 1.1 | ||||
| 19 | B2 | 3049 | 2847 | 2.791 | 1.0389 | ||||
| 20 | B2 | 1485 | 1387 | 5.543 | 1.044 | ||||
| 21 | B2 | 1415 | 1321 | 16.042 | 1.3688 | ||||
| 22 | B2 | 1242 | 1160 | 5.840 | 2.9119 | ||||
| 23 | B2 | 952 | 889 | 1.473 | 1.4432 | ||||
| 24 | B2 | 390 | 364 | 1.491 | 3.7187 |
Unscaled Zero Point Vibrational Energy (zpe) 18180 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 16975 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 | 8 | active | active |
| A2 | 1 | 4 | active | |
| B1 | 1 | 5 | active | active |
| B2 | 1 | 7 | active | active |