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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 | 2345 | 2345 | 58.926 | 1.0277 | 173.35 | 0.10 | 0.19 | |
| 2 | A1 | 1004 | 1004 | 164.814 | 1.1067 | 17.16 | 0.68 | 0.81 | |
| 3 | A1 | 862 | 862 | 70.861 | 9.5257 | 4.44 | 0.21 | 0.34 | |
| 4 | A1 | 319 | 319 | 21.094 | 14.2222 | 1.04 | 0.74 | 0.85 | |
| 5 | A2 | 753 | 753 | 0.000 | 1.0537 | 19.24 | 0.75 | 0.86 | |
| 6 | B1 | 2355 | 2355 | 160.501 | 1.0565 | 42.97 | 0.75 | 0.86 | |
| 7 | B1 | 730 | 730 | 161.192 | 1.3959 | 6.28 | 0.75 | 0.86 | |
| 8 | B2 | 1019 | 1019 | 351.665 | 1.7908 | 4.24 | 0.75 | 0.86 | |
| 9 | B2 | 910 | 910 | 6.560 | 2.433 | 8.67 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5149 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5149 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 |