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 | 3641 | 3589 | -86 | A | 3675 | |||
2 | A | 3174 | 3129 | 27 | A | 3102 | |||
3 | A | 3100 | 3055 | 33 | A | 3022 | |||
4 | A | 3088 | 3044 | 49 | A | 2995 | |||
5 | A | 2923 | 2881 | -53 | A | 2934 | |||
6 | A | 2885 | 2844 | -22 | A | 2866 | |||
7 | A | 1689 | 1665 | 11 | A | 1654 | |||
8 | A | 1487 | 1466 | 12 | A | 1453 | |||
9 | A | 1444 | 1423 | 9 | A | 1414 | |||
10 | A | 1396 | 1376 | -8 | A | 1384 | |||
11 | A | 1282 | 1264 | -56 | A | 1320 | |||
12 | A | 1250 | 1232 | -61 | A | 1293 | |||
13 | A | 1207 | 1190 | -1 | A | 1191 | |||
14 | A | 1137 | 1120 | -11 | A | 1132 | |||
15 | A | 1045 | 1030 | -80 | A | 1110 | |||
16 | A | 1000 | 986 | -52 | A | 1038 | |||
17 | A | 943 | 930 | -65 | A | 995 | |||
18 | A | 904 | 891 | -28 | A | 919 | |||
19 | A | 902 | 889 | 4 | A | 885 | |||
20 | A | 633 | 623 | 18 | A | 606 | |||
21 | A | 437 | 430 | ||||||
22 | A | 318 | 313 | -64 | A | 377 | |||
23 | A | 261 | 257 | -20 | A | 277 | |||
24 | A | 116 | 114 | -74 | 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.