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' | 3096 | 2987 | -14 | A' | 3001 | |||
2 | A' | 3076 | 2968 | 33 | A' | 2935 | |||
3 | A' | 1925 | 1857 | -25 | A' | 1882 | |||
4 | A' | 1529 | 1476 | 1 | A' | 1475 | |||
5 | A' | 1464 | 1413 | -14 | A' | 1427 | |||
6 | A' | 1348 | 1300 | -19 | A' | 1319 | |||
7 | A' | 1223 | 1180 | -19 | A' | 1199 | |||
8 | A' | 1107 | 1068 | -25 | A' | 1093 | |||
9 | A' | 1017 | 981 | -24 | A' | 1005 | |||
10 | A' | 944 | 911 | -13 | A' | 924 | |||
11 | A' | 894 | 863 | -28 | A' | 891 | |||
12 | A' | 747 | 721 | -25 | A' | 746 | |||
13 | A' | 488 | 471 | -42 | A' | 513 | |||
14 | A" | 3157 | 3047 | 19 | A" | 3028 | |||
15 | A" | 3134 | 3025 | 25 | A" | 3000 | |||
16 | A" | 1204 | 1162 | -22 | A" | 1184 | |||
17 | A" | 1156 | 1116 | -23 | A" | 1139 | |||
18 | A" | 1055 | 1018 | -28 | A" | 1046 | |||
19 | A" | 791 | 763 | -27 | A" | 790 | |||
20 | A" | 513 | 495 | 5 | A" | 490 | |||
21 | A" | 180 | 173 | 60 | 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.