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' | 3042 | 2999 | -2 | A' | 3001 | |||
2 | A' | 3027 | 2983 | 48 | A' | 2935 | |||
3 | A' | 1892 | 1864 | -18 | A' | 1882 | |||
4 | A' | 1499 | 1477 | 2 | A' | 1475 | |||
5 | A' | 1434 | 1413 | -14 | A' | 1427 | |||
6 | A' | 1309 | 1290 | -29 | A' | 1319 | |||
7 | A' | 1189 | 1172 | -27 | A' | 1199 | |||
8 | A' | 1078 | 1063 | -30 | A' | 1093 | |||
9 | A' | 1006 | 992 | -13 | A' | 1005 | |||
10 | A' | 913 | 900 | -24 | A' | 924 | |||
11 | A' | 877 | 864 | -27 | A' | 891 | |||
12 | A' | 728 | 718 | -28 | A' | 746 | |||
13 | A' | 474 | 467 | -46 | A' | 513 | |||
14 | A" | 3103 | 3058 | 30 | A" | 3028 | |||
15 | A" | 3083 | 3038 | 38 | A" | 3000 | |||
16 | A" | 1172 | 1156 | -28 | A" | 1184 | |||
17 | A" | 1124 | 1108 | -31 | A" | 1139 | |||
18 | A" | 1031 | 1017 | -29 | A" | 1046 | |||
19 | A" | 786 | 775 | -15 | A" | 790 | |||
20 | A" | 498 | 491 | 1 | A" | 490 | |||
21 | A" | 181 | 178 | 65 | 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.