Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A | 3629 | 3588 | 48 | A | 3540 | Ar matrix | ||
2 | A | 1203 | 1189 | -120 | A | 1309 | |||
3 | A | 1042 | 1030 | -266 | A | 1296 | |||
4 | A | 1009 | 998 | -99 | A | 1097 | |||
5 | A | 656 | 649 | -110 | A | 759 | |||
6 | A | 469 | 464 | -74 | A | 538 | |||
7 | A | 373 | 369 | ||||||
8 | A | 371 | 367 | ||||||
9 | A | 266 | 263 |
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.