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' | 3119 | 3021 | 20 | A' | 3001 | |||
2 | A' | 3106 | 3007 | 72 | A' | 2935 | |||
3 | A' | 1793 | 1736 | -146 | A' | 1882 | |||
4 | A' | 1518 | 1470 | -5 | A' | 1475 | |||
5 | A' | 1473 | 1427 | -0 | A' | 1427 | |||
6 | A' | 1329 | 1287 | -32 | A' | 1319 | |||
7 | A' | 1248 | 1208 | 9 | A' | 1199 | |||
8 | A' | 1054 | 1021 | -72 | A' | 1093 | |||
9 | A' | 997 | 966 | -39 | A' | 1005 | |||
10 | A' | 887 | 859 | -65 | A' | 924 | |||
11 | A' | 876 | 849 | -42 | A' | 891 | |||
12 | A' | 719 | 696 | -50 | A' | 746 | |||
13 | A' | 462 | 447 | -66 | A' | 513 | |||
14 | A" | 3202 | 3100 | 72 | A" | 3028 | |||
15 | A" | 3175 | 3075 | 75 | A" | 3000 | |||
16 | A" | 1196 | 1158 | -26 | A" | 1184 | |||
17 | A" | 1114 | 1079 | -60 | A" | 1139 | |||
18 | A" | 1059 | 1026 | -20 | A" | 1046 | |||
19 | A" | 806 | 780 | -10 | A" | 790 | |||
20 | A" | 499 | 483 | -7 | A" | 490 | |||
21 | A" | 179 | 174 | 61 | 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.