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 | 2974 | 2919 | 10 | A1 | 2909 | |||
2 | A1 | 1375 | 1349 | -32 | A1 | 1381 | |||
3 | A1 | 753 | 739 | 6 | A1 | 733 | |||
4 | A2 | 262 | 257 | 59 | A2 | 198 | |||
5 | E | 3061 | 3004 | 49 | E | 2955 | |||
6 | E | 1432 | 1405 | -46 | E | 1451 | |||
7 | E | 1051 | 1032 | 33 | E | 999 | |||
8 | E | 331 | 325 | -10 | E | 335 | |||
9 | T1 | 3061 | 3003 | 28 | T1 | 2975 | |||
10 | T1 | 1421 | 1394 | -67 | T1 | 1461 | |||
11 | T1 | 925 | 907 | -25 | T1 | 932 | |||
12 | T1 | 329 | 323 | 120 | T1 | 203 | |||
13 | T2 | 3061 | 3004 | 45 | T2 | 2959 | |||
14 | T2 | 2971 | 2915 | 39 | T2 | 2876 | |||
15 | T2 | 1468 | 1440 | -35 | T2 | 1475 | |||
16 | T2 | 1340 | 1315 | -57 | T2 | 1372 | |||
17 | T2 | 1262 | 1239 | -17 | T2 | 1256 | |||
18 | T2 | 941 | 924 | -1 | T2 | 925 | |||
19 | T2 | 409 | 401 | -17 | 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.