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' | 3100 | 3077 | 74 | A' | 3003 | |||
2 | A' | 1428 | 1417 | -65 | A' | 1482 | |||
3 | A' | 1222 | 1212 | -19 | A' | 1231 | |||
4 | A' | 610 | 606 | -138 | A' | 744 | |||
5 | A' | 537 | 533 | -81 | A' | 614 | |||
6 | A' | 203 | 201 | -28 | A' | 229 | |||
7 | A" | 3206 | 3182 | 116 | A" | 3066 | |||
8 | A" | 1099 | 1090 | -38 | A" | 1128 | |||
9 | A" | 822 | 815 | -37 | A" | 852 |
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.