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 | 3567 | 3170 | ||||||
2 | A1 | 3363 | 2990 | ||||||
3 | A1 | 1639 | 1457 | ||||||
4 | A1 | 1540 | 1368 | 53 | A1 | 1315 | |||
5 | A1 | 1172 | 1042 | -2 | A1 | 1044 | |||
6 | A1 | 804 | 715 | 37 | A1 | 678 | |||
7 | A1 | 296 | 263 | -21 | A1 | 284 | |||
8 | A2 | 3538 | 3145 | ||||||
9 | A2 | 1638 | 1456 | ||||||
10 | A2 | 1042 | 927 | ||||||
11 | A2 | 80 | 71 | ||||||
12 | B1 | 3538 | 3145 | ||||||
13 | B1 | 1644 | 1462 | ||||||
14 | B1 | 1021 | 908 | ||||||
15 | B1 | 121 | 108 | -64 | B1 | 172 | |||
16 | B2 | 3565 | 3169 | ||||||
17 | B2 | 3361 | 2987 | ||||||
18 | B2 | 1629 | 1448 | ||||||
19 | B2 | 1514 | 1345 | ||||||
20 | B2 | 1073 | 954 | ||||||
21 | B2 | 844 | 750 |
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.