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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 | 3304 | 3154 | 0.173 | 1.1172 | ||||
| 2 | A | 3207 | 3062 | 1.111 | 1.0618 | ||||
| 3 | A | 3177 | 3033 | 0.074 | 1.1063 | ||||
| 4 | A | 3117 | 2975 | 1.752 | 1.0607 | ||||
| 5 | A | 2010 | 1919 | 370.541 | 12.5805 | ||||
| 6 | A | 1805 | 1723 | 271.777 | 8.0795 | ||||
| 7 | A | 1442 | 1377 | 9.606 | 1.1393 | ||||
| 8 | A | 1420 | 1356 | 5.042 | 1.1179 | ||||
| 9 | A | 1298 | 1239 | 84.186 | 5.7448 | ||||
| 10 | A | 1208 | 1154 | 0.947 | 1.5476 | ||||
| 11 | A | 1118 | 1067 | 0.986 | 1.2205 | ||||
| 12 | A | 1052 | 1004 | 154.783 | 4.3776 | ||||
| 13 | A | 1010 | 964 | 18.608 | 4.861 | ||||
| 14 | A | 988 | 943 | 5.316 | 2.6466 | ||||
| 15 | A | 930 | 888 | 122.424 | 3.099 | ||||
| 16 | A | 870 | 830 | 50.349 | 1.3157 | ||||
| 17 | A | 835 | 797 | 9.670 | 2.6968 | ||||
| 18 | A | 747 | 713 | 0.075 | 1.1227 | ||||
| 19 | A | 686 | 655 | 0.868 | 7.2573 | ||||
| 20 | A | 535 | 511 | 3.224 | 3.9252 | ||||
| 21 | A | 521 | 498 | 5.329 | 2.6009 | ||||
| 22 | A | 467 | 446 | 2.824 | 1.9297 | ||||
| 23 | A | 320 | 306 | 0.870 | 2.8582 | ||||
| 24 | A | 137 | 131 | 0.995 | 5.4976 |
Unscaled Zero Point Vibrational Energy (zpe) 16102 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 15373 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 | 24 | active | active |