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 | 3863 | 3668 | -7 | A | 3675 | |||
2 | A | 3281 | 3115 | 13 | A | 3102 | |||
3 | A | 3206 | 3044 | 22 | A | 3022 | |||
4 | A | 3181 | 3020 | 25 | A | 2995 | |||
5 | A | 3085 | 2929 | -5 | A | 2934 | |||
6 | A | 3035 | 2882 | 16 | A | 2866 | |||
7 | A | 1708 | 1622 | -32 | A | 1654 | |||
8 | A | 1530 | 1452 | -1 | A | 1453 | |||
9 | A | 1484 | 1409 | -5 | A | 1414 | |||
10 | A | 1432 | 1360 | -24 | A | 1384 | |||
11 | A | 1314 | 1248 | -72 | A | 1320 | |||
12 | A | 1290 | 1224 | -69 | A | 1293 | |||
13 | A | 1245 | 1182 | -9 | A | 1191 | |||
14 | A | 1173 | 1114 | -18 | A | 1132 | |||
15 | A | 1083 | 1028 | -82 | A | 1110 | |||
16 | A | 1032 | 980 | -57 | A | 1038 | |||
17 | A | 977 | 928 | -67 | A | 995 | |||
18 | A | 955 | 907 | -13 | A | 919 | |||
19 | A | 931 | 884 | -1 | A | 885 | |||
20 | A | 663 | 629 | 23 | A | 606 | |||
21 | A | 446 | 423 | ||||||
22 | A | 334 | 317 | -60 | A | 377 | |||
23 | A | 251 | 238 | -39 | A | 277 | |||
24 | A | 113 | 107 | -81 | A | 188 |
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.