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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 | 2953 | 2816 | 63.489 | 1.0487 | CH stretch | |||
| 2 | A1 | 1638 | 1563 | 33.304 | 2.1453 | CO stretch | |||
| 3 | A1 | 1490 | 1421 | 23.955 | 1.7322 | CH2 scissors | |||
| 4 | B1 | 1157 | 1104 | 10.960 | 1.3534 | CH2 wag | |||
| 5 | B2 | 3033 | 2893 | 120.131 | 1.1185 | CH stretch | |||
| 6 | B2 | 1234 | 1177 | 6.759 | 1.325 | CH2 rock |
Unscaled Zero Point Vibrational Energy (zpe) 5753 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5487 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 |