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 | 3415 | 3083 | 23 | A1 | 3060 | |||
2 | A1 | 1793 | 1618 | 34 | A1 | 1584 | |||
3 | A1 | 1324 | 1195 | ||||||
4 | A1 | 631 | 569 | ||||||
5 | A1 | 121 | 109 | ||||||
6 | A2 | 1109 | 1001 | ||||||
7 | A2 | 426 | 385 | ||||||
8 | B1 | 803 | 725 | -2354 | B1 | 3079 | |||
9 | B2 | 3388 | 3058 | ||||||
10 | B2 | 1451 | 1310 | ||||||
11 | B2 | 828 | 747 | ||||||
12 | B2 | 510 | 461 |
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.