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 | 3851 | 3724 | 74 | A | 3650 | |||
2 | A | 3274 | 3166 | ||||||
3 | A | 3131 | 3028 | ||||||
4 | A | 1483 | 1434 | -25 | A | 1459 | |||
5 | A | 1356 | 1311 | -23 | A | 1334 | |||
6 | A | 1203 | 1163 | -13 | A | 1176 | |||
7 | A | 1053 | 1019 | -29 | A | 1048 | |||
8 | A | 524 | 506 | 24 | A | 482 | |||
9 | A | 409 | 396 | 162 | 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.