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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 | 3139 | 3029 | 6.465 | 1.0976 | ||||
| 2 | A | 3125 | 3016 | 19.729 | 1.1033 | ||||
| 3 | A | 3115 | 3006 | 15.616 | 1.0977 | ||||
| 4 | A | 3068 | 2961 | 19.188 | 1.0624 | ||||
| 5 | A | 3058 | 2951 | 4.447 | 1.0697 | ||||
| 6 | A | 3043 | 2937 | 38.562 | 1.068 | ||||
| 7 | A | 1864 | 1799 | 435.790 | 12.7602 | ||||
| 8 | A | 1521 | 1468 | 1.291 | 1.092 | ||||
| 9 | A | 1494 | 1441 | 7.191 | 1.0981 | ||||
| 10 | A | 1457 | 1406 | 8.747 | 1.0821 | ||||
| 11 | A | 1396 | 1347 | 20.087 | 1.4643 | ||||
| 12 | A | 1341 | 1294 | 1.416 | 1.4078 | ||||
| 13 | A | 1303 | 1258 | 8.776 | 1.4712 | ||||
| 14 | A | 1261 | 1217 | 7.670 | 1.1769 | ||||
| 15 | A | 1222 | 1179 | 17.771 | 1.4783 | ||||
| 16 | A | 1197 | 1155 | 2.221 | 1.3442 | ||||
| 17 | A | 1177 | 1136 | 207.120 | 3.751 | ||||
| 18 | A | 1095 | 1057 | 13.123 | 1.8188 | ||||
| 19 | A | 1074 | 1037 | 73.745 | 5.1876 | ||||
| 20 | A | 1017 | 982 | 17.327 | 1.8717 | ||||
| 21 | A | 945 | 912 | 4.137 | 2.5012 | ||||
| 22 | A | 895 | 864 | 7.702 | 1.5638 | ||||
| 23 | A | 878 | 848 | 17.357 | 2.4089 | ||||
| 24 | A | 810 | 781 | 3.953 | 2.6556 | ||||
| 25 | A | 687 | 663 | 4.090 | 6.0831 | ||||
| 26 | A | 640 | 618 | 4.781 | 2.6618 | ||||
| 27 | A | 534 | 515 | 3.040 | 2.09 | ||||
| 28 | A | 492 | 474 | 3.217 | 6.0943 | ||||
| 29 | A | 200 | 193 | 1.642 | 2.2279 | ||||
| 30 | A | 146 | 141 | 1.283 | 2.5022 |
Unscaled Zero Point Vibrational Energy (zpe) 21597 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 20843 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 | 30 | active | active |