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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 | 2589 | 2291 | 35.815 | 1.0321 | 66.00 | 0.13 | 0.24 | |
| 2 | A1 | 1104 | 977 | 116.171 | 1.0815 | 18.03 | 0.72 | 0.84 | |
| 3 | A1 | 840 | 743 | 11.026 | 10.6574 | 4.51 | 0.17 | 0.28 | |
| 4 | A1 | 299 | 264 | 11.442 | 15.4881 | 1.49 | 0.75 | 0.86 | |
| 5 | A2 | 791 | 700 | 0.000 | 1.0493 | 11.97 | 0.75 | 0.86 | |
| 6 | B1 | 2622 | 2321 | 61.127 | 1.0546 | 40.68 | 0.75 | 0.86 | |
| 7 | B1 | 687 | 608 | 101.579 | 1.3782 | 3.82 | 0.75 | 0.86 | |
| 8 | B2 | 1048 | 928 | 224.621 | 1.7478 | 2.83 | 0.75 | 0.86 | |
| 9 | B2 | 900 | 796 | 3.031 | 2.5284 | 5.98 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5440 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 4814 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 |
|---|---|---|---|---|
| A1 | 1 | 4 | active | active |
| A2 | 1 | 1 | active | |
| B1 | 1 | 2 | active | active |
| B2 | 1 | 2 | active | active |