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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 | 3034 | 2772 | 7.208 | 1.0568 | 50.84 | 0.16 | 0.27 | |
| 2 | A1 | 1818 | 1661 | 7.363 | 3.2903 | 3.28 | 0.25 | 0.40 | |
| 3 | A1 | 1584 | 1447 | 2.014 | 1.3389 | 15.45 | 0.69 | 0.82 | |
| 4 | B1 | 1097 | 1002 | 7.547 | 1.3731 | 0.33 | 0.75 | 0.86 | |
| 5 | B2 | 3131 | 2860 | 68.109 | 1.1154 | 32.99 | 0.75 | 0.86 | |
| 6 | B2 | 1241 | 1134 | 12.141 | 1.3448 | 4.19 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5953 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 5438 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 |