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' | 3231 | 3081 | -56 | A' | 3137 | |||
2 | A' | 3111 | 2967 | 759 | A' | 2208 | |||
3 | A' | 2310 | 2203 | 582 | A' | 1621 | |||
4 | A' | 1709 | 1629 | 173 | A' | 1456 | |||
5 | A' | 1512 | 1442 | ||||||
6 | A' | 1246 | 1188 | -27 | A' | 1215 | |||
7 | A' | 945 | 901 | ||||||
8 | A' | 636 | 607 | ||||||
9 | A' | 256 | 244 | ||||||
10 | A" | 1108 | 1057 | -33 | A" | 1090 | |||
11 | A" | 781 | 745 | ||||||
12 | A" | 375 | 357 |
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.