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 | 3186 | 3057 | ||||||
2 | A1 | 3043 | 2919 | ||||||
3 | A1 | 1456 | 1396 | ||||||
4 | A1 | 1357 | 1302 | -13 | A1 | 1315 | |||
5 | A1 | 1071 | 1027 | -17 | A1 | 1044 | |||
6 | A1 | 681 | 653 | -25 | A1 | 678 | |||
7 | A1 | 279 | 268 | -16 | A1 | 284 | |||
8 | A2 | 3122 | 2995 | ||||||
9 | A2 | 1432 | 1374 | ||||||
10 | A2 | 886 | 850 | ||||||
11 | A2 | 64 | 62 | ||||||
12 | B1 | 3124 | 2997 | ||||||
13 | B1 | 1458 | 1398 | ||||||
14 | B1 | 837 | 803 | ||||||
15 | B1 | 133 | 128 | -44 | B1 | 172 | |||
16 | B2 | 3185 | 3056 | ||||||
17 | B2 | 3036 | 2913 | ||||||
18 | B2 | 1428 | 1370 | ||||||
19 | B2 | 1336 | 1282 | ||||||
20 | B2 | 931 | 893 | ||||||
21 | B2 | 722 | 693 |
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.