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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 | 3546 | 3488 | 24.150 | 1.0634 | ||||
| 2 | A | 3518 | 3460 | 112.020 | 1.065 | ||||
| 3 | A | 3475 | 3418 | 0.700 | 1.0905 | ||||
| 4 | A | 3385 | 3330 | 0.244 | 1.0505 | ||||
| 5 | A | 3052 | 3002 | 23.745 | 1.0904 | ||||
| 6 | A | 2978 | 2929 | 12.280 | 1.0823 | ||||
| 7 | A | 2879 | 2832 | 76.987 | 1.0727 | ||||
| 8 | A | 1744 | 1716 | 201.644 | 9.0051 | ||||
| 9 | A | 1655 | 1628 | 30.347 | 1.0895 | ||||
| 10 | A | 1488 | 1463 | 1.066 | 1.0849 | ||||
| 11 | A | 1437 | 1413 | 74.997 | 1.2378 | ||||
| 12 | A | 1359 | 1337 | 14.235 | 1.4318 | ||||
| 13 | A | 1356 | 1334 | 4.552 | 1.2455 | ||||
| 14 | A | 1333 | 1311 | 48.084 | 2.2934 | ||||
| 15 | A | 1286 | 1265 | 10.905 | 1.3739 | ||||
| 16 | A | 1208 | 1188 | 5.711 | 1.2023 | ||||
| 17 | A | 1177 | 1158 | 11.068 | 2.0233 | ||||
| 18 | A | 1153 | 1134 | 141.138 | 1.8322 | ||||
| 19 | A | 1126 | 1107 | 83.756 | 2.1252 | ||||
| 20 | A | 1080 | 1062 | 109.328 | 3.7741 | ||||
| 21 | A | 1006 | 990 | 37.770 | 1.7831 | ||||
| 22 | A | 966 | 950 | 3.744 | 2.2006 | ||||
| 23 | A | 879 | 865 | 179.578 | 1.5343 | ||||
| 24 | A | 785 | 772 | 27.556 | 2.6748 | ||||
| 25 | A | 722 | 710 | 47.008 | 2.4919 | ||||
| 26 | A | 650 | 639 | 63.702 | 1.4318 | ||||
| 27 | A | 596 | 586 | 185.468 | 1.1464 | ||||
| 28 | A | 550 | 540 | 3.806 | 3.908 | ||||
| 29 | A | 523 | 515 | 43.506 | 3.7918 | ||||
| 30 | A | 406 | 399 | 8.643 | 5.6894 | ||||
| 31 | A | 307 | 302 | 3.241 | 3.1031 | ||||
| 32 | A | 295 | 290 | 9.392 | 3.3481 | ||||
| 33 | A | 243 | 239 | 15.677 | 2.1206 | ||||
| 34 | A | 227 | 223 | 24.880 | 1.8178 | ||||
| 35 | A | 165 | 162 | 1.083 | 2.3778 | ||||
| 36 | A | 33 | 33 | 0.163 | 8.3024 |
Unscaled Zero Point Vibrational Energy (zpe) 24294 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 23893 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 | 36 | active | active |