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 | 3738 | 3546 | -5 | A1 | 3551 | |||
2 | A1 | 3634 | 3447 | -11 | A1 | 3458 | |||
3 | A1 | 2662 | 2526 | 9 | A1 | 2516 | |||
4 | A1 | 1683 | 1597 | -62 | A1 | 1659 | |||
5 | A1 | 1207 | 1145 | -32 | A1 | 1177 | |||
6 | A1 | 933 | 885 | -48 | A1 | 933 | |||
7 | A1 | 394 | 374 | -28 | A1 | 402 | |||
8 | A2 | 466 | 442 | ||||||
9 | A2 | 260 | 246 | ||||||
10 | B1 | 941 | 893 | -22 | B1 | 914 | |||
11 | B1 | 614 | 583 | -3 | B1 | 586 | |||
12 | B1 | 338 | 321 | -101 | B1 | 422 | |||
13 | B2 | 3739 | 3547 | -9 | B2 | 3556 | |||
14 | B2 | 3633 | 3446 | -18 | B2 | 3464 | |||
15 | B2 | 1684 | 1597 | -8 | B2 | 1605 | |||
16 | B2 | 1450 | 1375 | -18 | B2 | 1393 | |||
17 | B2 | 1112 | 1055 | -296 | B2 | 1351 | |||
18 | B2 | 819 | 777 | -56 | B2 | 833 |
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.