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 | 3434 | 3110 | 50 | A1 | 3060 | |||
2 | A1 | 1831 | 1658 | 74 | A1 | 1584 | |||
3 | A1 | 1313 | 1189 | ||||||
4 | A1 | 589 | 533 | ||||||
5 | A1 | 119 | 108 | ||||||
6 | A2 | 1159 | 1049 | ||||||
7 | A2 | 440 | 399 | ||||||
8 | B1 | 834 | 755 | -2323 | B1 | 3079 | |||
9 | B2 | 3406 | 3085 | ||||||
10 | B2 | 1428 | 1293 | ||||||
11 | B2 | 798 | 723 | ||||||
12 | B2 | 501 | 454 |
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.