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 | 3410 | 3278 | -262 | A | 3540 | Ar matrix | ||
2 | A | 1148 | 1104 | -205 | A | 1309 | |||
3 | A | 888 | 853 | -443 | A | 1296 | |||
4 | A | 760 | 731 | -367 | A | 1097 | |||
5 | A | 665 | 639 | -120 | A | 759 | |||
6 | A | 386 | 371 | -168 | A | 538 | |||
7 | A | 347 | 333 | ||||||
8 | A | 290 | 279 | ||||||
9 | A | 234 | 225 |
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.