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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 | 3406 | 3375 | 58.368 | 1.1368 | ||||
| 2 | A1 | 3078 | 3050 | 2.165 | 1.0514 | ||||
| 3 | A1 | 1978 | 1960 | 0.826 | 6.9055 | ||||
| 4 | A1 | 1403 | 1390 | 2.045 | 1.232 | ||||
| 5 | A1 | 1085 | 1075 | 1.316 | 3.5 | ||||
| 6 | B1 | 659 | 653 | 46.926 | 1.3643 | ||||
| 7 | B1 | 414 | 410 | 53.082 | 1.1682 | ||||
| 8 | B1 | 381 | 378 | 1.116 | 5.1685 | ||||
| 9 | B2 | 3167 | 3138 | 1.287 | 1.1169 | ||||
| 10 | B2 | 992 | 983 | 0.223 | 1.4512 | ||||
| 11 | B2 | 587 | 582 | 51.847 | 1.2028 | ||||
| 12 | B2 | 335 | 332 | 4.253 | 2.9715 |
Unscaled Zero Point Vibrational Energy (zpe) 8741 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8662 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 | 5 | active | active |
| A2 | 1 | 0 | active | |
| B1 | 1 | 3 | active | active |
| B2 | 1 | 4 | active | active |