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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 | A' | 3692 | 3295 | 12.551 | 1.0662 | ||||
| 2 | A' | 3546 | 3165 | 1.057 | 1.119 | ||||
| 3 | A' | 3456 | 3084 | 3.249 | 1.0993 | ||||
| 4 | A' | 3391 | 3026 | 21.786 | 1.0635 | ||||
| 5 | A' | 1845 | 1647 | 55.744 | 6.8126 | ||||
| 6 | A' | 1789 | 1597 | 12.686 | 4.6097 | ||||
| 7 | A' | 1539 | 1373 | 10.685 | 1.2851 | ||||
| 8 | A' | 1464 | 1306 | 15.182 | 1.5554 | ||||
| 9 | A' | 1382 | 1234 | 2.193 | 1.3095 | ||||
| 10 | A' | 1272 | 1135 | 95.770 | 2.7208 | ||||
| 11 | A' | 1063 | 949 | 42.099 | 1.5892 | ||||
| 12 | A' | 828 | 739 | 4.518 | 3.6928 | ||||
| 13 | A' | 536 | 479 | 13.749 | 3.3821 | ||||
| 14 | A' | 488 | 436 | 14.365 | 5.9265 | ||||
| 15 | A' | 252 | 225 | 0.686 | 3.5782 | ||||
| 16 | A" | 1099 | 981 | 9.254 | 1.0742 | ||||
| 17 | A" | 1016 | 907 | 16.575 | 1.3641 | ||||
| 18 | A" | 771 | 688 | 12.861 | 2.9899 | ||||
| 19 | A" | 616 | 549 | 66.835 | 1.1635 | ||||
| 20 | A" | 453 | 404 | 2.853 | 1.7262 | ||||
| 21 | A" | 94 | 84 | 0.099 | 2.5805 |
Unscaled Zero Point Vibrational Energy (zpe) 15297 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 13651 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 | 15 | active | active |
| A" | 1 | 6 | active | active |