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 | 1530 | 1415 | -145 | A1 | 1560 | |||
2 | A1 | 688 | 637 | -97 | A1 | 734 | |||
3 | A1 | 344 | 318 | -80 | A1 | 398 | |||
4 | B1 | 133 | 123 | -42 | B1 | 165 | |||
5 | B2 | 2049 | 1896 | -156 | B2 | 2052 | |||
6 | B2 | 1042 | 964 | -66 | B2 | 1030 | |||
7 | B2 | 497 | 460 | -121 | B2 | 581 | |||
8 | E | 1282 | 1186 | -62 | E | 1248 | |||
9 | E | 530 | 490 | -123 | E | 613 | |||
10 | E | 500 | 463 | -87 | E | 550 | |||
11 | E | 75 | 70 | -20 | E | 90 |
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.