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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 | 3223 | 2910 | 0.000 | 1.0769 | ||||
| 2 | A1 | 3205 | 2894 | 0.000 | 1.1058 | ||||
| 3 | A1 | 3187 | 2878 | 0.000 | 1.0714 | ||||
| 4 | A1 | 1685 | 1521 | 0.000 | 1.0906 | ||||
| 5 | A1 | 1501 | 1355 | 0.000 | 1.5085 | ||||
| 6 | A1 | 1396 | 1261 | 0.000 | 1.1355 | ||||
| 7 | A1 | 1117 | 1008 | 0.000 | 2.3569 | ||||
| 8 | A1 | 1038 | 937 | 0.000 | 1.4268 | ||||
| 9 | A1 | 841 | 760 | 0.000 | 4.8999 | ||||
| 10 | A1 | 692 | 625 | 0.000 | 6.719 | ||||
| 11 | A1 | 35 | 32 | 0.000 | 1.7417 | ||||
| 12 | A2 | 3230 | 2916 | 0.000 | 1.1051 | ||||
| 13 | A2 | 3208 | 2897 | 232.847 | 1.0806 | ||||
| 14 | A2 | 3175 | 2867 | 29.046 | 1.0642 | ||||
| 15 | A2 | 1660 | 1499 | 3.057 | 1.0834 | ||||
| 16 | A2 | 1532 | 1383 | 0.018 | 1.4425 | ||||
| 17 | A2 | 1255 | 1133 | 0.000 | 1.0275 | ||||
| 18 | A2 | 1088 | 982 | 1.667 | 5.7165 | ||||
| 19 | A2 | 875 | 790 | 0.000 | 1.1735 | ||||
| 20 | A2 | 852 | 769 | 1.216 | 2.756 | ||||
| 21 | E | 3241 | 2926 | 264.254 | 1.1042 | ||||
| 22 | E | 3211 | 2899 | 0.001 | 1.1043 | ||||
| 23 | E | 3195 | 2885 | 206.845 | 1.0607 | ||||
| 24 | E | 3177 | 2869 | 0.000 | 1.0591 | ||||
| 25 | E | 1664 | 1502 | 18.661 | 1.0913 | ||||
| 26 | E | 1646 | 1487 | 0.000 | 1.0794 | ||||
| 27 | E | 1535 | 1386 | 0.259 | 1.3846 | ||||
| 28 | E | 1506 | 1360 | 0.000 | 1.307 | ||||
| 29 | E | 1481 | 1337 | 0.000 | 1.6387 | ||||
| 30 | E | 1427 | 1288 | 9.942 | 1.4981 | ||||
| 31 | E | 1394 | 1259 | 0.000 | 1.1843 | ||||
| 32 | E | 1292 | 1166 | 0.056 | 1.0228 | ||||
| 33 | E | 1242 | 1121 | 0.000 | 1.6104 | ||||
| 34 | E | 1158 | 1045 | 0.005 | 2.5405 | ||||
| 35 | E | 1049 | 947 | 0.000 | 2.1141 | ||||
| 36 | E | 943 | 851 | 6.150 | 1.8089 | ||||
| 37 | E | 900 | 813 | 0.404 | 1.8267 | ||||
| 38 | E | 559 | 505 | 0.000 | 3.5092 | ||||
| 39 | E | 408 | 369 | 0.058 | 2.2066 | ||||
| 40 | E | 297 | 268 | 0.000 | 1.7093 |
Unscaled Zero Point Vibrational Energy (zpe) 48723 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 43992 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.
| conformation index | description | minimum |
|---|---|---|
| 1 | D3H | True |
| 2 | D3 | False |
| Rep | deg. | n vib | IR | R |
|---|---|---|---|---|
| A1 | 1 | active | ||
| A2 | 1 | active | ||
| E | 2 | active | active |