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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 | A | 3609 | 3297 | 0.468 | 1.0919 | ||||
| 2 | A | 3410 | 3115 | 12.144 | 1.0516 | ||||
| 3 | A | 3377 | 3085 | 0.011 | 1.1007 | ||||
| 4 | A | 1838 | 1679 | 0.293 | 3.6861 | ||||
| 5 | A | 1764 | 1612 | 13.878 | 1.1805 | ||||
| 6 | A | 1380 | 1261 | 1.763 | 1.6388 | ||||
| 7 | A | 1348 | 1232 | 0.313 | 1.1995 | ||||
| 8 | A | 1081 | 988 | 2.674 | 1.6539 | ||||
| 9 | A | 979 | 894 | 46.671 | 1.0688 | ||||
| 10 | A | 871 | 796 | 44.231 | 1.626 | ||||
| 11 | A | 535 | 489 | 0.043 | 3.8538 | ||||
| 12 | A | 338 | 309 | 1.070 | 1.2744 | ||||
| 13 | A | 261 | 238 | 9.047 | 2.3214 | ||||
| 14 | B | 3608 | 3297 | 12.836 | 1.0919 | ||||
| 15 | B | 3404 | 3110 | 6.445 | 1.0518 | ||||
| 16 | B | 3372 | 3080 | 21.419 | 1.0871 | ||||
| 17 | B | 1771 | 1618 | 7.932 | 1.1175 | ||||
| 18 | B | 1457 | 1331 | 10.048 | 1.3143 | ||||
| 19 | B | 1246 | 1138 | 8.159 | 2.4084 | ||||
| 20 | B | 1179 | 1077 | 1.353 | 1.0995 | ||||
| 21 | B | 796 | 727 | 449.824 | 1.4884 | ||||
| 22 | B | 762 | 696 | 30.174 | 1.6819 | ||||
| 23 | B | 378 | 346 | 64.540 | 1.7185 | ||||
| 24 | B | 270 | 247 | 35.284 | 1.8422 |
Unscaled Zero Point Vibrational Energy (zpe) 19517 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 17831 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 |
|---|---|---|---|---|
| A | 1 | 13 | active | active |
| B | 1 | 11 | active | active |