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 | 3227 | 3056 | ||||||
2 | A1 | 3080 | 2917 | ||||||
3 | A1 | 1486 | 1408 | ||||||
4 | A1 | 1422 | 1346 | 31 | A1 | 1315 | |||
5 | A1 | 1109 | 1051 | 7 | A1 | 1044 | |||
6 | A1 | 714 | 676 | -2 | A1 | 678 | |||
7 | A1 | 294 | 278 | -6 | A1 | 284 | |||
8 | A2 | 3176 | 3008 | ||||||
9 | A2 | 1462 | 1384 | ||||||
10 | A2 | 933 | 884 | ||||||
11 | A2 | 27 | 26 | ||||||
12 | B1 | 3177 | 3009 | ||||||
13 | B1 | 1487 | 1409 | ||||||
14 | B1 | 898 | 851 | ||||||
15 | B1 | 140 | 132 | -40 | B1 | 172 | |||
16 | B2 | 3226 | 3055 | ||||||
17 | B2 | 3077 | 2914 | ||||||
18 | B2 | 1458 | 1380 | ||||||
19 | B2 | 1399 | 1325 | ||||||
20 | B2 | 975 | 924 | ||||||
21 | B2 | 759 | 718 |
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.