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 | 3132 | 2991 | ||||||
2 | A1 | 3043 | 2906 | 15 | A1 | 2891 | |||
3 | A1 | 1527 | 1458 | 37 | A1 | 1421 | |||
4 | A1 | 1402 | 1339 | 35 | A1 | 1304 | |||
5 | A1 | 1015 | 969 | 23 | A1 | 946 | |||
6 | A1 | 667 | 637 | -13 | A1 | 650 | |||
7 | A1 | 290 | 277 | -22 | A1 | 299 | |||
8 | A2 | 3147 | 3005 | A2 | |||||
9 | A2 | 1504 | 1436 | 15 | A2 | 1421 | |||
10 | A2 | 825 | 788 | A2 | |||||
11 | A2 | 174 | 166 | A2 | |||||
12 | E | 3148 | 3006 | 40 | E | 2966 | |||
13 | E | 3133 | 2991 | 39 | E | 2952 | |||
14 | E | 3045 | 2908 | 17 | E | 2891 | |||
15 | E | 1519 | 1451 | 30 | E | 1421 | |||
16 | E | 1508 | 1440 | 19 | E | 1421 | |||
17 | E | 1378 | 1316 | 24 | E | 1292 | |||
18 | E | 997 | 951 | 5 | E | 946 | |||
19 | E | 879 | 839 | -92 | E | 931 | |||
20 | E | 728 | 695 | -9 | E | 704 | |||
21 | E | 252 | 241 | E | |||||
22 | E | 203 | 194 | -65 | E | 259 |
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.