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' | 3127 | 3017 | 16 | A' | 3001 | |||
2 | A' | 3113 | 3004 | 69 | A' | 2935 | |||
3 | A' | 1909 | 1842 | -40 | A' | 1882 | |||
4 | A' | 1562 | 1507 | 32 | A' | 1475 | |||
5 | A' | 1499 | 1446 | 19 | A' | 1427 | |||
6 | A' | 1315 | 1269 | -50 | A' | 1319 | |||
7 | A' | 1258 | 1213 | 14 | A' | 1199 | |||
8 | A' | 1024 | 988 | -105 | A' | 1093 | |||
9 | A' | 978 | 943 | -62 | A' | 1005 | |||
10 | A' | 877 | 846 | -78 | A' | 924 | |||
11 | A' | 858 | 828 | -63 | A' | 891 | |||
12 | A' | 725 | 700 | -46 | A' | 746 | |||
13 | A' | 473 | 456 | -57 | A' | 513 | |||
14 | A" | 3194 | 3082 | 54 | A" | 3028 | |||
15 | A" | 3168 | 3057 | 57 | A" | 3000 | |||
16 | A" | 1232 | 1188 | 4 | A" | 1184 | |||
17 | A" | 1123 | 1083 | -56 | A" | 1139 | |||
18 | A" | 1065 | 1027 | -19 | A" | 1046 | |||
19 | A" | 810 | 781 | -9 | A" | 790 | |||
20 | A" | 517 | 499 | 9 | A" | 490 | |||
21 | A" | 170 | 164 | 51 | 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.