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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 | 3306 | 3167 | 0.026 | 1.1076 | 189.72 | 0.13 | 0.23 | |
2 | A1 | 3274 | 3137 | 2.010 | 1.0946 | 38.36 | 0.22 | 0.36 | |
3 | A1 | 1530 | 1466 | 18.355 | 3.4104 | 30.38 | 0.24 | 0.38 | |
4 | A1 | 1433 | 1373 | 3.947 | 2.9865 | 15.58 | 0.43 | 0.60 | |
5 | A1 | 1175 | 1126 | 0.312 | 1.7721 | 25.15 | 0.30 | 0.46 | |
6 | A1 | 1099 | 1053 | 11.623 | 2.9116 | 8.27 | 0.19 | 0.31 | |
7 | A1 | 1024 | 981 | 37.763 | 1.4761 | 1.10 | 0.22 | 0.36 | |
8 | A1 | 886 | 849 | 15.780 | 4.9323 | 0.43 | 0.69 | 0.82 | |
9 | A2 | 873 | 836 | 0.000 | 1.2856 | 1.29 | 0.75 | 0.86 | |
10 | A2 | 723 | 692 | 0.000 | 1.3149 | 2.22 | 0.75 | 0.86 | |
11 | A2 | 614 | 588 | 0.000 | 3.1196 | 0.07 | 0.75 | 0.86 | |
12 | B1 | 831 | 796 | 0.775 | 1.2456 | 0.25 | 0.75 | 0.86 | |
13 | B1 | 758 | 726 | 79.777 | 1.2407 | 1.04 | 0.75 | 0.86 | |
14 | B1 | 623 | 597 | 17.571 | 3.8468 | 2.37 | 0.75 | 0.86 | |
15 | B2 | 3300 | 3162 | 2.912 | 1.1002 | 19.01 | 0.75 | 0.86 | |
16 | B2 | 3263 | 3126 | 3.092 | 1.0893 | 97.56 | 0.75 | 0.86 | |
17 | B2 | 1615 | 1547 | 0.600 | 4.5589 | 0.20 | 0.75 | 0.86 | |
18 | B2 | 1299 | 1245 | 0.150 | 1.2626 | 0.77 | 0.75 | 0.86 | |
19 | B2 | 1222 | 1170 | 18.126 | 2.7851 | 1.34 | 0.75 | 0.86 | |
20 | B2 | 1073 | 1028 | 1.073 | 1.6193 | 4.71 | 0.75 | 0.86 | |
21 | B2 | 891 | 853 | 0.356 | 6.0374 | 3.68 | 0.75 | 0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15406 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 14759 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 | 8 | active | active |
A2 | 1 | 3 | active | |
B1 | 1 | 3 | active | active |
B2 | 1 | 7 | active | active |