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 | 4190 | 3806 | 156 | A | 3650 | |||
2 | A | 3381 | 3072 | ||||||
3 | A | 3244 | 2948 | ||||||
4 | A | 1606 | 1459 | 0 | A | 1459 | |||
5 | A | 1470 | 1335 | 1 | A | 1334 | |||
6 | A | 1280 | 1162 | -14 | A | 1176 | |||
7 | A | 1146 | 1041 | -7 | A | 1048 | |||
8 | A | 800 | 727 | 245 | A | 482 | |||
9 | A | 414 | 376 | 142 | 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.