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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 | 3155 | 3027 | 7.611 | 1.0983 | ||||
| 2 | A | 3147 | 3019 | 20.213 | 1.102 | ||||
| 3 | A | 3135 | 3007 | 14.431 | 1.0994 | ||||
| 4 | A | 3084 | 2959 | 19.762 | 1.0615 | ||||
| 5 | A | 3074 | 2950 | 5.433 | 1.0691 | ||||
| 6 | A | 3067 | 2943 | 36.034 | 1.0682 | ||||
| 7 | A | 1836 | 1762 | 406.236 | 12.6831 | ||||
| 8 | A | 1544 | 1481 | 0.679 | 1.0928 | ||||
| 9 | A | 1518 | 1456 | 5.868 | 1.0962 | ||||
| 10 | A | 1484 | 1423 | 8.026 | 1.0821 | ||||
| 11 | A | 1407 | 1350 | 15.051 | 1.4091 | ||||
| 12 | A | 1358 | 1302 | 1.309 | 1.3748 | ||||
| 13 | A | 1320 | 1267 | 6.013 | 1.441 | ||||
| 14 | A | 1277 | 1225 | 6.818 | 1.1855 | ||||
| 15 | A | 1234 | 1184 | 11.148 | 1.4414 | ||||
| 16 | A | 1211 | 1162 | 3.543 | 1.3195 | ||||
| 17 | A | 1173 | 1125 | 210.887 | 4.126 | ||||
| 18 | A | 1109 | 1064 | 10.750 | 1.7495 | ||||
| 19 | A | 1065 | 1022 | 74.030 | 4.8639 | ||||
| 20 | A | 1016 | 975 | 24.856 | 2.0503 | ||||
| 21 | A | 947 | 908 | 5.311 | 2.5218 | ||||
| 22 | A | 902 | 866 | 8.698 | 1.5486 | ||||
| 23 | A | 882 | 846 | 24.624 | 2.3051 | ||||
| 24 | A | 810 | 777 | 5.363 | 2.9759 | ||||
| 25 | A | 683 | 655 | 3.761 | 6.2886 | ||||
| 26 | A | 643 | 616 | 4.456 | 2.6768 | ||||
| 27 | A | 536 | 515 | 3.606 | 2.1385 | ||||
| 28 | A | 490 | 470 | 3.039 | 6.1903 | ||||
| 29 | A | 208 | 200 | 2.142 | 2.0772 | ||||
| 30 | A | 149 | 143 | 0.882 | 2.7716 |
Unscaled Zero Point Vibrational Energy (zpe) 21733 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20851 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 |