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 | 3973 | 3691 | 41 | A | 3650 | |||
2 | A | 3333 | 3097 | ||||||
3 | A | 3187 | 2961 | ||||||
4 | A | 1548 | 1439 | -20 | A | 1459 | |||
5 | A | 1435 | 1333 | -1 | A | 1334 | |||
6 | A | 1256 | 1167 | -9 | A | 1176 | |||
7 | A | 1114 | 1035 | -13 | A | 1048 | |||
8 | A | 737 | 685 | 203 | A | 482 | |||
9 | A | 460 | 428 | 194 | 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.