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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 | 2962 | 2962 | 55.194 | 1.0456 | CH stretch | |||
| 2 | A1 | 1853 | 1853 | 85.530 | 7.4908 | CO stretch | |||
| 3 | A1 | 1559 | 1559 | 10.052 | 1.1023 | CH2 scissors | |||
| 4 | B1 | 1214 | 1214 | 6.560 | 1.3652 | CH2 wag | |||
| 5 | B2 | 3038 | 3038 | 84.236 | 1.1208 | CH stretch | |||
| 6 | B2 | 1289 | 1289 | 13.075 | 1.3414 | CH2 rock |
Unscaled Zero Point Vibrational Energy (zpe) 5957 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5957 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 | 3 | active | active |
| A2 | 1 | 0 | active | |
| B1 | 1 | 1 | active | active |
| B2 | 1 | 2 | active | active |