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 | 3170 | 3051 | ||||||
2 | A1 | 3030 | 2916 | ||||||
3 | A1 | 1467 | 1413 | ||||||
4 | A1 | 1403 | 1351 | 36 | A1 | 1315 | |||
5 | A1 | 1094 | 1053 | 9 | A1 | 1044 | |||
6 | A1 | 683 | 657 | -21 | A1 | 678 | |||
7 | A1 | 287 | 276 | -8 | A1 | 284 | |||
8 | A2 | 3115 | 2999 | ||||||
9 | A2 | 1443 | 1389 | ||||||
10 | A2 | 922 | 887 | ||||||
11 | A2 | 26 | 25 | ||||||
12 | B1 | 3117 | 3000 | ||||||
13 | B1 | 1467 | 1413 | ||||||
14 | B1 | 892 | 859 | ||||||
15 | B1 | 137 | 132 | -40 | B1 | 172 | |||
16 | B2 | 3168 | 3050 | ||||||
17 | B2 | 3025 | 2912 | ||||||
18 | B2 | 1439 | 1385 | ||||||
19 | B2 | 1380 | 1328 | ||||||
20 | B2 | 962 | 926 | ||||||
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.