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 | A1 | 3236 | 3123 | 64 | A1 | 3060 | |||
2 | A1 | 1571 | 1517 | -67 | A1 | 1584 | |||
3 | A1 | 1214 | 1172 | ||||||
4 | A1 | 534 | 515 | ||||||
5 | A1 | 104 | 100 | ||||||
6 | A2 | 853 | 823 | ||||||
7 | A2 | 351 | 339 | ||||||
8 | B1 | 674 | 651 | -2428 | B1 | 3079 | |||
9 | B2 | 3210 | 3099 | ||||||
10 | B2 | 1321 | 1275 | ||||||
11 | B2 | 736 | 711 | ||||||
12 | B2 | 447 | 431 |
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.