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' | 3762 | 3692 | -43 | A' | 3735 | |||
2 | A' | 3641 | 3572 | -88 | A' | 3660 | |||
3 | A' | 3450 | 3385 | -216 | A' | 3601 | |||
4 | A' | 1680 | 1649 | 33 | A' | 1616 | |||
5 | A' | 1648 | 1617 | 18 | A' | 1599 | |||
6 | A' | 623 | 612 | 301 | A' | 311 | |||
7 | A' | 348 | 341 | 198 | A' | 143 | |||
8 | A' | 130 | 128 | 25 | A' | 103 | |||
9 | A" | 3752 | 3682 | -63 | A" | 3745 | |||
10 | A" | 821 | 806 | 283 | A" | 523 | |||
11 | A" | 211 | 207 | 99 | A" | 108 | |||
12 | A" | 200i | 196i | -284 | A" | 88 |
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.