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 | 3256 | 3121 | 61 | A1 | 3060 | |||
2 | A1 | 1661 | 1592 | 8 | A1 | 1584 | |||
3 | A1 | 1168 | 1119 | ||||||
4 | A1 | 606 | 581 | ||||||
5 | A1 | 108 | 104 | ||||||
6 | A2 | 897 | 860 | ||||||
7 | A2 | 383 | 367 | ||||||
8 | B1 | 690 | 661 | -2417 | B1 | 3079 | |||
9 | B2 | 3235 | 3100 | ||||||
10 | B2 | 1272 | 1219 | ||||||
11 | B2 | 776 | 744 | ||||||
12 | B2 | 483 | 463 |
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.