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' | 3303 | 2982 | -19 | A' | 3001 | |||
2 | A' | 3269 | 2952 | 17 | A' | 2935 | |||
3 | A' | 2020 | 1824 | -58 | A' | 1882 | |||
4 | A' | 1678 | 1515 | 40 | A' | 1475 | |||
5 | A' | 1616 | 1459 | 32 | A' | 1427 | |||
6 | A' | 1472 | 1329 | 10 | A' | 1319 | |||
7 | A' | 1402 | 1266 | 67 | A' | 1199 | |||
8 | A' | 1199 | 1083 | -10 | A' | 1093 | |||
9 | A' | 1068 | 965 | -40 | A' | 1005 | |||
10 | A' | 1005 | 908 | -16 | A' | 924 | |||
11 | A' | 960 | 866 | -25 | A' | 891 | |||
12 | A' | 808 | 730 | -16 | A' | 746 | |||
13 | A' | 525 | 474 | -39 | A' | 513 | |||
14 | A" | 3378 | 3050 | 22 | A" | 3028 | |||
15 | A" | 3329 | 3006 | 6 | A" | 3000 | |||
16 | A" | 1328 | 1199 | 15 | A" | 1184 | |||
17 | A" | 1242 | 1122 | -17 | A" | 1139 | |||
18 | A" | 1193 | 1077 | 31 | A" | 1046 | |||
19 | A" | 883 | 798 | 8 | A" | 790 | |||
20 | A" | 559 | 505 | 15 | A" | 490 | |||
21 | A" | 192 | 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.