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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' | 3492 | 3261 | 0.478 | 1.0756 | ||||
| 2 | A' | 3180 | 2969 | 27.572 | 1.1143 | ||||
| 3 | A' | 3083 | 2879 | 33.929 | 1.0589 | ||||
| 4 | A' | 1731 | 1616 | 12.873 | 4.1169 | ||||
| 5 | A' | 1510 | 1410 | 5.510 | 1.2103 | ||||
| 6 | A' | 1403 | 1310 | 40.261 | 1.3867 | ||||
| 7 | A' | 1089 | 1016 | 35.310 | 1.075 | ||||
| 8 | A" | 1186 | 1107 | 45.167 | 1.0688 | ||||
| 9 | A" | 1111 | 1037 | 15.351 | 1.3626 |
Unscaled Zero Point Vibrational Energy (zpe) 8892 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8303 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 | 7 | active | active |
| A" | 1 | 2 | active | active |