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 | 3029 | 2940 | 31 | A1 | 2909 | |||
2 | A1 | 1428 | 1386 | 5 | A1 | 1381 | |||
3 | A1 | 736 | 714 | -19 | A1 | 733 | |||
4 | A2 | 234 | 227 | 29 | A2 | 198 | |||
5 | E | 3089 | 2998 | 43 | E | 2955 | |||
6 | E | 1472 | 1429 | -22 | E | 1451 | |||
7 | E | 1087 | 1054 | 55 | E | 999 | |||
8 | E | 343 | 333 | -2 | E | 335 | |||
9 | T1 | 3088 | 2997 | 22 | T1 | 2975 | |||
10 | T1 | 1468 | 1424 | -37 | T1 | 1461 | |||
11 | T1 | 959 | 931 | -1 | T1 | 932 | |||
12 | T1 | 313 | 304 | 101 | T1 | 203 | |||
13 | T2 | 3094 | 3003 | 44 | T2 | 2959 | |||
14 | T2 | 3019 | 2930 | 54 | T2 | 2876 | |||
15 | T2 | 1504 | 1460 | -15 | T2 | 1475 | |||
16 | T2 | 1387 | 1345 | -27 | T2 | 1372 | |||
17 | T2 | 1273 | 1236 | -20 | T2 | 1256 | |||
18 | T2 | 936 | 908 | -17 | T2 | 925 | |||
19 | T2 | 434 | 421 | 3 | 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.