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 | 3033 | 2839 | -484 | A1 | 3322 | |||
2 | A1 | 2947 | 2759 | ||||||
3 | A1 | 2264 | 2119 | ||||||
4 | A1 | 1996 | 1868 | ||||||
5 | A1 | 1175 | 1100 | ||||||
6 | B1 | 1371 | 1283 | 596 | B1 | 687 | |||
7 | B1 | 1151 | 1078 | 588 | B1 | 490 | |||
8 | B1 | 541 | 506 | ||||||
9 | B2 | 3048 | 2853 | ||||||
10 | B2 | 1394 | 1305 | ||||||
11 | B2 | 1265 | 1184 | ||||||
12 | B2 | 521 | 487 |
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.