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 | 3822 | 3680 | 5 | A | 3675 | |||
2 | A | 3223 | 3103 | 1 | A | 3102 | |||
3 | A | 3157 | 3040 | 18 | A | 3022 | |||
4 | A | 3135 | 3018 | 23 | A | 2995 | |||
5 | A | 3009 | 2897 | -37 | A | 2934 | |||
6 | A | 2967 | 2857 | -9 | A | 2866 | |||
7 | A | 1731 | 1666 | 13 | A | 1654 | |||
8 | A | 1520 | 1463 | 10 | A | 1453 | |||
9 | A | 1483 | 1427 | 14 | A | 1414 | |||
10 | A | 1432 | 1379 | -5 | A | 1384 | |||
11 | A | 1316 | 1267 | -53 | A | 1320 | |||
12 | A | 1287 | 1239 | -54 | A | 1293 | |||
13 | A | 1251 | 1204 | 13 | A | 1191 | |||
14 | A | 1166 | 1123 | -9 | A | 1132 | |||
15 | A | 1083 | 1042 | -68 | A | 1110 | |||
16 | A | 1033 | 995 | -43 | A | 1038 | |||
17 | A | 971 | 935 | -60 | A | 995 | |||
18 | A | 942 | 907 | -13 | A | 919 | |||
19 | A | 924 | 889 | 4 | A | 885 | |||
20 | A | 651 | 627 | 21 | A | 606 | |||
21 | A | 451 | 434 | ||||||
22 | A | 328 | 316 | -61 | A | 377 | |||
23 | A | 267 | 257 | -20 | A | 277 | |||
24 | A | 118 | 114 | -75 | 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.