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 | 3664 | 3549 | 151 | A | 3398 | |||
2 | A | 3506 | 3395 | 66 | A | 3329 | |||
3 | A | 1702 | 1648 | 6 | A | 1642 | |||
4 | A | 1255 | 1216 | -59 | A | 1275 | |||
5 | A | 1155 | 1119 | 43 | A | 1076 | |||
6 | A | 620 | 600 | -180 | A | 780 | |||
7 | A | 491 | 475 | 98 | A | 377 | |||
8 | B | 3666 | 3551 | 201 | B | 3350 | |||
9 | B | 3513 | 3402 | 88 | B | 3314 | |||
10 | B | 1684 | 1630 | 2 | B | 1628 | |||
11 | B | 1244 | 1205 | -70 | B | 1275 | |||
12 | B | 573 | 555 | -411 | 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.