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' | 3157 | 3049 | 28.071 | 1.096 | ||||
2 | A' | 3142 | 3034 | 4.293 | 1.092 | ||||
3 | A' | 3126 | 3019 | 20.857 | 1.1024 | ||||
4 | A' | 3045 | 2940 | 30.881 | 1.0347 | ||||
5 | A' | 3039 | 2935 | 35.841 | 1.0396 | ||||
6 | A' | 1742 | 1682 | 15.296 | 7.112 | ||||
7 | A' | 1493 | 1442 | 9.074 | 1.0457 | ||||
8 | A' | 1484 | 1433 | 1.939 | 1.0601 | ||||
9 | A' | 1417 | 1368 | 1.855 | 1.2659 | ||||
10 | A' | 1412 | 1363 | 1.819 | 1.2731 | ||||
11 | A' | 1313 | 1268 | 30.919 | 1.2533 | ||||
12 | A' | 1159 | 1119 | 31.786 | 2.4935 | ||||
13 | A' | 1095 | 1058 | 4.676 | 3.9966 | ||||
14 | A' | 1031 | 996 | 18.616 | 1.3272 | ||||
15 | A' | 902 | 871 | 32.600 | 1.6928 | ||||
16 | A' | 593 | 573 | 31.175 | 5.6333 | ||||
17 | A' | 511 | 494 | 0.241 | 3.3837 | ||||
18 | A' | 330 | 318 | 0.588 | 3.0226 | ||||
19 | A' | 229 | 221 | 1.284 | 4.0072 | ||||
20 | A" | 3107 | 3001 | 24.917 | 1.1017 | ||||
21 | A" | 3086 | 2980 | 36.950 | 1.1003 | ||||
22 | A" | 1489 | 1438 | 10.617 | 1.0436 | ||||
23 | A" | 1470 | 1419 | 10.961 | 1.042 | ||||
24 | A" | 1064 | 1027 | 1.049 | 1.3994 | ||||
25 | A" | 1054 | 1018 | 3.513 | 1.5333 | ||||
26 | A" | 838 | 809 | 25.090 | 1.1063 | ||||
27 | A" | 458 | 442 | 3.086 | 3.4602 | ||||
28 | A" | 246 | 237 | 3.159 | 1.684 | ||||
29 | A" | 189 | 182 | 2.311 | 1.2586 | ||||
30 | A" | 113 | 109 | 0.106 | 1.0326 |
Unscaled Zero Point Vibrational Energy (zpe) 21666 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20923 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 | 19 | active | active |
A" | 1 | 11 | active | active |