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 | 3557 | 3396 | -254 | A | 3650 | |||
2 | A | 3320 | 3170 | ||||||
3 | A | 3164 | 3021 | ||||||
4 | A | 1566 | 1495 | 36 | A | 1459 | |||
5 | A | 1403 | 1339 | 5 | A | 1334 | |||
6 | A | 1142 | 1090 | -86 | A | 1176 | |||
7 | A | 1074 | 1026 | -22 | A | 1048 | |||
8 | A | 742 | 709 | 227 | A | 482 | |||
9 | A | 452 | 432 | 198 | A | 234 |
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.