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' | 3143 | 2976 | -25 | A' | 3001 | |||
2 | A' | 3137 | 2971 | 36 | A' | 2935 | |||
3 | A' | 1926 | 1824 | -58 | A' | 1882 | |||
4 | A' | 1565 | 1482 | 7 | A' | 1475 | |||
5 | A' | 1498 | 1419 | -8 | A' | 1427 | |||
6 | A' | 1375 | 1302 | -17 | A' | 1319 | |||
7 | A' | 1245 | 1179 | -20 | A' | 1199 | |||
8 | A' | 1127 | 1068 | -25 | A' | 1093 | |||
9 | A' | 1047 | 992 | -13 | A' | 1005 | |||
10 | A' | 979 | 927 | 3 | A' | 924 | |||
11 | A' | 915 | 867 | -24 | A' | 891 | |||
12 | A' | 759 | 719 | -27 | A' | 746 | |||
13 | A' | 503 | 476 | -37 | A' | 513 | |||
14 | A" | 3219 | 3049 | 21 | A" | 3028 | |||
15 | A" | 3205 | 3035 | 35 | A" | 3000 | |||
16 | A" | 1230 | 1165 | -19 | A" | 1184 | |||
17 | A" | 1190 | 1127 | -12 | A" | 1139 | |||
18 | A" | 1079 | 1022 | -24 | A" | 1046 | |||
19 | A" | 816 | 773 | -17 | A" | 790 | |||
20 | A" | 523 | 495 | 5 | A" | 490 | |||
21 | A" | 172 | 163 | 50 | 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.