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 | 3168 | 3051 | ||||||
2 | A1 | 3028 | 2915 | ||||||
3 | A1 | 1465 | 1410 | ||||||
4 | A1 | 1401 | 1349 | 34 | A1 | 1315 | |||
5 | A1 | 1091 | 1050 | 6 | A1 | 1044 | |||
6 | A1 | 682 | 657 | -21 | A1 | 678 | |||
7 | A1 | 284 | 274 | -10 | A1 | 284 | |||
8 | A2 | 3112 | 2996 | ||||||
9 | A2 | 1438 | 1385 | ||||||
10 | A2 | 916 | 882 | ||||||
11 | A2 | 55i | 53i | ||||||
12 | B1 | 3114 | 2999 | ||||||
13 | B1 | 1468 | 1413 | ||||||
14 | B1 | 888 | 855 | ||||||
15 | B1 | 86 | 83 | -89 | B1 | 172 | |||
16 | B2 | 3167 | 3049 | ||||||
17 | B2 | 3022 | 2910 | ||||||
18 | B2 | 1440 | 1386 | ||||||
19 | B2 | 1377 | 1326 | ||||||
20 | B2 | 963 | 927 | ||||||
21 | B2 | 725 | 698 |
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.