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 | 2967 | 2922 | 13 | A1 | 2909 | |||
2 | A1 | 1369 | 1349 | -32 | A1 | 1381 | |||
3 | A1 | 751 | 740 | 7 | A1 | 733 | |||
4 | A2 | 259 | 255 | 57 | A2 | 198 | |||
5 | E | 3052 | 3006 | 51 | E | 2955 | |||
6 | E | 1421 | 1400 | -51 | E | 1451 | |||
7 | E | 1046 | 1030 | 31 | E | 999 | |||
8 | E | 333 | 328 | -7 | E | 335 | |||
9 | T1 | 3051 | 3005 | 30 | T1 | 2975 | |||
10 | T1 | 1411 | 1390 | -71 | T1 | 1461 | |||
11 | T1 | 922 | 908 | -24 | T1 | 932 | |||
12 | T1 | 330 | 325 | 122 | T1 | 203 | |||
13 | T2 | 3052 | 3006 | 47 | T2 | 2959 | |||
14 | T2 | 2962 | 2918 | 42 | T2 | 2876 | |||
15 | T2 | 1458 | 1436 | -39 | T2 | 1475 | |||
16 | T2 | 1331 | 1312 | -60 | T2 | 1372 | |||
17 | T2 | 1255 | 1236 | -20 | T2 | 1256 | |||
18 | T2 | 938 | 924 | -1 | T2 | 925 | |||
19 | T2 | 413 | 407 | -11 | 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.