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 | 3065 | 2910 | 1 | A1 | 2909 | |||
2 | A1 | 1483 | 1408 | 27 | A1 | 1381 | |||
3 | A1 | 739 | 702 | -31 | A1 | 733 | |||
4 | A2 | 276 | 262 | 64 | A2 | 198 | |||
5 | E | 3136 | 2978 | 23 | E | 2955 | |||
6 | E | 1559 | 1481 | 30 | E | 1451 | |||
7 | E | 1134 | 1077 | 78 | E | 999 | |||
8 | E | 347 | 330 | -5 | E | 335 | |||
9 | T1 | 3135 | 2977 | 2 | T1 | 2975 | |||
10 | T1 | 1551 | 1473 | 12 | T1 | 1461 | |||
11 | T1 | 1008 | 957 | 25 | T1 | 932 | |||
12 | T1 | 334 | 317 | 114 | T1 | 203 | |||
13 | T2 | 3140 | 2982 | 23 | T2 | 2959 | |||
14 | T2 | 3058 | 2904 | 28 | T2 | 2876 | |||
15 | T2 | 1588 | 1508 | 33 | T2 | 1475 | |||
16 | T2 | 1449 | 1376 | 4 | T2 | 1372 | |||
17 | T2 | 1315 | 1249 | -7 | T2 | 1256 | |||
18 | T2 | 962 | 914 | -11 | T2 | 925 | |||
19 | T2 | 425 | 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.