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 | 3104 | 3069 | ||||||
2 | A1 | 2956 | 2923 | ||||||
3 | A1 | 1391 | 1376 | ||||||
4 | A1 | 1292 | 1277 | -38 | A1 | 1315 | |||
5 | A1 | 1027 | 1015 | -29 | A1 | 1044 | |||
6 | A1 | 670 | 663 | -15 | A1 | 678 | |||
7 | A1 | 273 | 270 | -14 | A1 | 284 | |||
8 | A2 | 3023 | 2989 | ||||||
9 | A2 | 1343 | 1328 | ||||||
10 | A2 | 835 | 826 | ||||||
11 | A2 | 65i | 65i | ||||||
12 | B1 | 3025 | 2991 | ||||||
13 | B1 | 1377 | 1362 | ||||||
14 | B1 | 795 | 786 | ||||||
15 | B1 | 108 | 107 | -65 | B1 | 172 | |||
16 | B2 | 3102 | 3068 | ||||||
17 | B2 | 2945 | 2912 | ||||||
18 | B2 | 1357 | 1342 | ||||||
19 | B2 | 1267 | 1253 | ||||||
20 | B2 | 887 | 877 | ||||||
21 | B2 | 703 | 695 |
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.