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 | 3556 | 3547 | 8 | A | 3540 | Ar matrix | ||
2 | A | 1161 | 1158 | -151 | A | 1309 | |||
3 | A | 1057 | 1054 | -242 | A | 1296 | |||
4 | A | 970 | 968 | -130 | A | 1097 | |||
5 | A | 597 | 596 | -163 | A | 759 | |||
6 | A | 462 | 461 | -78 | A | 538 | |||
7 | A | 367 | 366 | ||||||
8 | A | 358 | 357 | ||||||
9 | A | 249 | 248 |
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.