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' | 3116 | 2979 | -22 | A' | 3001 | |||
2 | A' | 3108 | 2971 | 36 | A' | 2935 | |||
3 | A' | 1961 | 1875 | -7 | A' | 1882 | |||
4 | A' | 1521 | 1454 | -21 | A' | 1475 | |||
5 | A' | 1452 | 1388 | -39 | A' | 1427 | |||
6 | A' | 1363 | 1303 | -16 | A' | 1319 | |||
7 | A' | 1240 | 1186 | -13 | A' | 1199 | |||
8 | A' | 1146 | 1095 | 2 | A' | 1093 | |||
9 | A' | 1033 | 987 | -18 | A' | 1005 | |||
10 | A' | 987 | 944 | 20 | A' | 924 | |||
11 | A' | 908 | 868 | -23 | A' | 891 | |||
12 | A' | 767 | 733 | -13 | A' | 746 | |||
13 | A' | 503 | 481 | -32 | A' | 513 | |||
14 | A" | 3181 | 3041 | 13 | A" | 3028 | |||
15 | A" | 3166 | 3026 | 26 | A" | 3000 | |||
16 | A" | 1211 | 1158 | -26 | A" | 1184 | |||
17 | A" | 1165 | 1114 | -25 | A" | 1139 | |||
18 | A" | 1068 | 1021 | -25 | A" | 1046 | |||
19 | A" | 801 | 766 | -24 | A" | 790 | |||
20 | A" | 518 | 496 | 6 | A" | 490 | |||
21 | A" | 172 | 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.