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 | 3532 | 3442 | -98 | A | 3540 | Ar matrix | ||
2 | A | 1090 | 1062 | -247 | A | 1309 | |||
3 | A | 845 | 823 | -473 | A | 1296 | |||
4 | A | 604 | 589 | -509 | A | 1097 | |||
5 | A | 484 | 472 | -288 | A | 759 | |||
6 | A | 332 | 324 | -214 | A | 538 | |||
7 | A | 285 | 278 | ||||||
8 | A | 210 | 205 | ||||||
9 | A | 91 | 89 |
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.