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 | 3722 | 3683 | 8 | A | 3675 | |||
2 | A | 3168 | 3135 | 33 | A | 3102 | |||
3 | A | 3092 | 3060 | 38 | A | 3022 | |||
4 | A | 3078 | 3046 | 51 | A | 2995 | |||
5 | A | 2913 | 2883 | -51 | A | 2934 | |||
6 | A | 2876 | 2846 | -20 | A | 2866 | |||
7 | A | 1674 | 1657 | 3 | A | 1654 | |||
8 | A | 1452 | 1438 | -15 | A | 1453 | |||
9 | A | 1423 | 1409 | -5 | A | 1414 | |||
10 | A | 1377 | 1363 | -20 | A | 1384 | |||
11 | A | 1270 | 1257 | -63 | A | 1320 | |||
12 | A | 1236 | 1223 | -70 | A | 1293 | |||
13 | A | 1192 | 1180 | -11 | A | 1191 | |||
14 | A | 1125 | 1113 | -19 | A | 1132 | |||
15 | A | 1041 | 1030 | -80 | A | 1110 | |||
16 | A | 1002 | 991 | -46 | A | 1038 | |||
17 | A | 933 | 924 | -71 | A | 995 | |||
18 | A | 911 | 902 | -18 | A | 919 | |||
19 | A | 893 | 884 | -1 | A | 885 | |||
20 | A | 633 | 626 | 20 | A | 606 | |||
21 | A | 435 | 431 | ||||||
22 | A | 313 | 310 | -68 | A | 377 | |||
23 | A | 243 | 241 | -36 | A | 277 | |||
24 | A | 115 | 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.