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 | 3594 | 3383 | -267 | A | 3650 | |||
2 | A | 3293 | 3100 | ||||||
3 | A | 3148 | 2963 | ||||||
4 | A | 1552 | 1461 | 2 | A | 1459 | |||
5 | A | 1410 | 1328 | -6 | A | 1334 | |||
6 | A | 1139 | 1072 | -104 | A | 1176 | |||
7 | A | 1073 | 1010 | -38 | A | 1048 | |||
8 | A | 707 | 666 | 184 | A | 482 | |||
9 | A | 430 | 404 | 170 | 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.