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 | 3062 | 2902 | -7 | A1 | 2909 | |||
2 | A1 | 1498 | 1420 | 39 | A1 | 1381 | |||
3 | A1 | 739 | 701 | -32 | A1 | 733 | |||
4 | A2 | 279 | 264 | 66 | A2 | 198 | |||
5 | E | 3132 | 2969 | 14 | E | 2955 | |||
6 | E | 1566 | 1484 | 33 | E | 1451 | |||
7 | E | 1141 | 1082 | 83 | E | 999 | |||
8 | E | 356 | 337 | 2 | E | 335 | |||
9 | T1 | 3131 | 2967 | -8 | T1 | 2975 | |||
10 | T1 | 1558 | 1477 | 16 | T1 | 1461 | |||
11 | T1 | 1022 | 969 | 37 | T1 | 932 | |||
12 | T1 | 339 | 321 | 118 | T1 | 203 | |||
13 | T2 | 3137 | 2974 | 15 | T2 | 2959 | |||
14 | T2 | 3055 | 2896 | 20 | T2 | 2876 | |||
15 | T2 | 1595 | 1511 | 36 | T2 | 1475 | |||
16 | T2 | 1463 | 1387 | 15 | T2 | 1372 | |||
17 | T2 | 1323 | 1254 | -2 | T2 | 1256 | |||
18 | T2 | 963 | 912 | -13 | T2 | 925 | |||
19 | T2 | 440 | 417 | -1 | 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.