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 | A | 3537 | 3377 | -21 | A | 3398 | |||
2 | A | 3404 | 3249 | -80 | A | 3329 | |||
3 | A | 1751 | 1671 | 29 | A | 1642 | |||
4 | A | 1319 | 1259 | -16 | A | 1275 | |||
5 | A | 1133 | 1081 | 5 | A | 1076 | |||
6 | A | 635 | 607 | -173 | A | 780 | |||
7 | A | 483 | 461 | 85 | A | 377 | |||
8 | B | 3544 | 3383 | 33 | B | 3350 | |||
9 | B | 3391 | 3237 | -77 | B | 3314 | |||
10 | B | 1735 | 1656 | 28 | B | 1628 | |||
11 | B | 1299 | 1240 | -35 | B | 1275 | |||
12 | B | 834 | 796 | -170 | B | 966 |
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.