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' | 3662 | 3662 | 217 | A' | 3445 | |||
2 | A' | 2728 | 2728 | 556 | A' | 2172 | |||
3 | A' | 2674 | 2674 | ||||||
4 | A' | 1866 | 1866 | 302 | A' | 1564 | |||
5 | A' | 1141 | 1141 | 145 | A' | 996 | |||
6 | A' | 1098 | 1098 | 128 | A' | 970 | |||
7 | A' | 927 | 927 | 82 | A' | 845 | |||
8 | A' | 790 | 790 | 120 | A' | 670 | |||
9 | A' | 553 | 553 | ||||||
10 | A" | 3838 | 3838 | 291 | A" | 3547 | |||
11 | A" | 2752 | 2752 | ||||||
12 | A" | 1167 | 1167 | 184 | A" | 983 | |||
13 | A" | 1157 | 1157 | ||||||
14 | A" | 715 | 715 | 45 | A" | 670 | |||
15 | A" | 234 | 234 |
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.