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 | A' | 3972 | 3972 | 415 | A' | 3557 | |||
2 | A' | 1454 | 1454 | 147 | A' | 1307 | |||
3 | A' | 1310 | 1310 | 130 | A' | 1180 | |||
4 | A' | 1100 | 1100 | 62 | A' | 1038 | |||
5 | A' | 879 | 879 | 168 | A' | 711 | |||
6 | A' | 628 | 628 | 59 | A' | 569 | |||
7 | A' | 612 | 612 | 64 | A' | 548 | |||
8 | A' | 444 | 444 | 39 | A' | 405 | |||
9 | A" | 1310 | 1310 | 68 | A" | 1242 | |||
10 | A" | 632 | 632 | 56 | A" | 576 | |||
11 | A" | 464 | 464 | 56 | A" | 408 | |||
12 | A" | 197 | 197 | 6 | A" | 191 |
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.