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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 | 3611 | 3299 | 185.837 | 1.1697 | ||||
| 2 | A | 3414 | 3119 | 3.084 | 1.1044 | ||||
| 3 | A | 3401 | 3107 | 7.160 | 1.0961 | ||||
| 4 | A | 3384 | 3092 | 0.049 | 1.0886 | ||||
| 5 | A | 2302 | 2103 | 35.386 | 5.7877 | ||||
| 6 | A | 1698 | 1551 | 2.962 | 5.7469 | ||||
| 7 | A | 1576 | 1440 | 26.610 | 2.2872 | ||||
| 8 | A | 1254 | 1145 | 1.385 | 3.22 | ||||
| 9 | A | 1227 | 1121 | 0.198 | 1.1737 | ||||
| 10 | A | 1077 | 984 | 0.006 | 2.1779 | ||||
| 11 | A | 1030 | 941 | 0.538 | 5.948 | ||||
| 12 | A | 785 | 717 | 1.426 | 5.6962 | ||||
| 13 | A | 471 | 431 | 0.150 | 7.0359 | ||||
| 14 | A | 1000 | 914 | 0.000 | 1.3314 | ||||
| 15 | A | 870 | 795 | 0.000 | 1.2481 | ||||
| 16 | A | 408 | 372 | 0.000 | 3.079 | ||||
| 17 | A | 1018 | 930 | 0.011 | 1.2206 | ||||
| 18 | A | 940 | 859 | 1.619 | 1.3388 | ||||
| 19 | A | 775 | 708 | 24.461 | 1.7696 | ||||
| 20 | A | 711 | 650 | 11.126 | 2.117 | ||||
| 21 | A | 656 | 600 | 16.859 | 1.2386 | ||||
| 22 | A | 543 | 496 | 4.760 | 3.8311 | ||||
| 23 | A | 359 | 328 | 0.624 | 4.4947 | ||||
| 24 | A | 138 | 126 | 0.737 | 4.0324 | ||||
| 25 | A | 3407 | 3113 | 14.251 | 1.1001 | ||||
| 26 | A | 3393 | 3100 | 0.050 | 1.0915 | ||||
| 27 | A | 1670 | 1525 | 1.005 | 5.3633 | ||||
| 28 | A | 1522 | 1391 | 14.569 | 2.2646 | ||||
| 29 | A | 1380 | 1261 | 0.298 | 1.8053 | ||||
| 30 | A | 1350 | 1233 | 0.105 | 3.2899 | ||||
| 31 | A | 1218 | 1113 | 0.000 | 1.0734 | ||||
| 32 | A | 1131 | 1033 | 0.067 | 1.5219 | ||||
| 33 | A | 691 | 631 | 19.259 | 1.2334 | ||||
| 34 | A | 638 | 583 | 0.031 | 6.3489 | ||||
| 35 | A | 529 | 483 | 0.639 | 6.7332 | ||||
| 36 | A | 153 | 140 | 0.579 | 3.86 |
Unscaled Zero Point Vibrational Energy (zpe) 24866 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 22717 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 | 13 | active | active |
| A2 | 1 | 3 | active | |
| B1 | 1 | 8 | active | active |
| B2 | 1 | 12 | active | active |