Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3133 | 3011 | 10 | A' | 3001 | |||
2 | A' | 3121 | 3000 | 65 | A' | 2935 | |||
3 | A' | 1921 | 1847 | -35 | A' | 1882 | |||
4 | A' | 1554 | 1494 | 19 | A' | 1475 | |||
5 | A' | 1488 | 1430 | 3 | A' | 1427 | |||
6 | A' | 1316 | 1265 | -54 | A' | 1319 | |||
7 | A' | 1257 | 1208 | 9 | A' | 1199 | |||
8 | A' | 1038 | 998 | -95 | A' | 1093 | |||
9 | A' | 991 | 952 | -53 | A' | 1005 | |||
10 | A' | 892 | 858 | -66 | A' | 924 | |||
11 | A' | 870 | 836 | -55 | A' | 891 | |||
12 | A' | 731 | 703 | -43 | A' | 746 | |||
13 | A' | 478 | 459 | -54 | A' | 513 | |||
14 | A" | 3205 | 3080 | 52 | A" | 3028 | |||
15 | A" | 3181 | 3057 | 57 | A" | 3000 | |||
16 | A" | 1229 | 1182 | -2 | A" | 1184 | |||
17 | A" | 1126 | 1083 | -56 | A" | 1139 | |||
18 | A" | 1063 | 1022 | -24 | A" | 1046 | |||
19 | A" | 809 | 778 | -12 | A" | 790 | |||
20 | A" | 517 | 497 | 7 | A" | 490 | |||
21 | A" | 168 | 162 | 49 | A" | 113 |
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.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.