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 | 3604 | 3512 | 114 | A | 3398 | |||
2 | A | 3448 | 3360 | 31 | A | 3329 | |||
3 | A | 1727 | 1683 | 41 | A | 1642 | |||
4 | A | 1276 | 1244 | -31 | A | 1275 | |||
5 | A | 1141 | 1112 | 36 | A | 1076 | |||
6 | A | 606 | 591 | -189 | A | 780 | |||
7 | A | 562 | 547 | 171 | A | 377 | |||
8 | B | 3608 | 3516 | 166 | B | 3350 | |||
9 | B | 3451 | 3363 | 49 | B | 3314 | |||
10 | B | 1702 | 1659 | 31 | B | 1628 | |||
11 | B | 1264 | 1232 | -43 | B | 1275 | |||
12 | B | 703 | 685 | -281 | 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.