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 | 3122 | 3077 | ||||||
2 | A1 | 2971 | 2929 | ||||||
3 | A1 | 1417 | 1396 | ||||||
4 | A1 | 1323 | 1304 | -11 | A1 | 1315 | |||
5 | A1 | 1049 | 1034 | -10 | A1 | 1044 | |||
6 | A1 | 677 | 667 | -11 | A1 | 678 | |||
7 | A1 | 276 | 272 | -12 | A1 | 284 | |||
8 | A2 | 3040 | 2996 | ||||||
9 | A2 | 1371 | 1351 | ||||||
10 | A2 | 865 | 853 | ||||||
11 | A2 | 24 | 24 | ||||||
12 | B1 | 3041 | 2998 | ||||||
13 | B1 | 1405 | 1385 | ||||||
14 | B1 | 825 | 813 | ||||||
15 | B1 | 110 | 109 | -63 | B1 | 172 | |||
16 | B2 | 3120 | 3076 | ||||||
17 | B2 | 2960 | 2918 | ||||||
18 | B2 | 1382 | 1362 | ||||||
19 | B2 | 1301 | 1282 | ||||||
20 | B2 | 907 | 894 | ||||||
21 | B2 | 713 | 703 |
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.