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 | A1 | 3037 | 2931 | 22 | A1 | 2909 | |||
2 | A1 | 1413 | 1363 | -18 | A1 | 1381 | |||
3 | A1 | 744 | 718 | -15 | A1 | 733 | |||
4 | A2 | 234 | 226 | 28 | A2 | 198 | |||
5 | E | 3114 | 3005 | 50 | E | 2955 | |||
6 | E | 1460 | 1409 | -42 | E | 1451 | |||
7 | E | 1076 | 1039 | 40 | E | 999 | |||
8 | E | 333 | 321 | -14 | E | 335 | |||
9 | T1 | 3114 | 3005 | 30 | T1 | 2975 | |||
10 | T1 | 1452 | 1401 | -60 | T1 | 1461 | |||
11 | T1 | 947 | 914 | -18 | T1 | 932 | |||
12 | T1 | 308 | 297 | 94 | T1 | 203 | |||
13 | T2 | 3118 | 3008 | 49 | T2 | 2959 | |||
14 | T2 | 3030 | 2924 | 48 | T2 | 2876 | |||
15 | T2 | 1492 | 1440 | -35 | T2 | 1475 | |||
16 | T2 | 1376 | 1328 | -44 | T2 | 1372 | |||
17 | T2 | 1273 | 1229 | -27 | T2 | 1256 | |||
18 | T2 | 943 | 910 | -15 | T2 | 925 | |||
19 | T2 | 419 | 404 | -14 | T2 | 418 |
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.