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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 | 2935 | 2802 | 63.658 | 1.0456 | 159.46 | 0.17 | 0.29 | |
| 2 | A1 | 1855 | 1771 | 118.440 | 7.6314 | 9.24 | 0.29 | 0.45 | |
| 3 | A1 | 1540 | 1471 | 6.276 | 1.0994 | 12.72 | 0.57 | 0.73 | |
| 4 | B1 | 1202 | 1147 | 5.091 | 1.3667 | 1.28 | 0.75 | 0.86 | |
| 5 | B2 | 3002 | 2866 | 123.436 | 1.1208 | 105.25 | 0.75 | 0.86 | |
| 6 | B2 | 1266 | 1209 | 9.707 | 1.3424 | 3.31 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5900 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5633 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 |