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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 | 2618 | 2312 | 32.429 | 1.0322 | 64.58 | 0.14 | 0.24 | |
| 2 | A1 | 1109 | 979 | 118.456 | 1.0842 | 18.26 | 0.72 | 0.84 | |
| 3 | A1 | 853 | 754 | 10.818 | 10.3788 | 4.48 | 0.17 | 0.30 | |
| 4 | A1 | 302 | 266 | 12.076 | 15.5046 | 1.47 | 0.75 | 0.86 | |
| 5 | A2 | 797 | 704 | 0.000 | 1.0494 | 12.19 | 0.75 | 0.86 | |
| 6 | B1 | 2653 | 2342 | 55.105 | 1.0546 | 39.82 | 0.75 | 0.86 | |
| 7 | B1 | 692 | 611 | 105.342 | 1.3773 | 3.77 | 0.75 | 0.86 | |
| 8 | B2 | 1058 | 934 | 225.745 | 1.8392 | 2.55 | 0.75 | 0.86 | |
| 9 | B2 | 914 | 807 | 5.457 | 2.3586 | 6.27 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5498 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 4855 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 |