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' | 3709 | 3602 | 121 | A' | 3481 | |||
2 | A' | 3558 | 3456 | 136 | A' | 3320 | |||
3 | A' | 3124 | 3034 | 44 | A' | 2990 | |||
4 | A' | 1641 | 1593 | -19 | A' | 1612 | |||
5 | A' | 1453 | 1412 | -31 | A' | 1443 | |||
6 | A' | 1298 | 1261 | -64 | A' | 1325 | |||
7 | A' | 1132 | 1099 | -26 | A' | 1125 | |||
8 | A' | 879 | 853 | 10 | A' | 843 | |||
9 | A' | 425 | 413 | -26 | A' | 439 | |||
10 | A" | 941 | 914 | -71 | A" | 985 | |||
11 | A" | 608 | 590 | -80 | A" | 670 | |||
12 | A" | 283 | 275 | -118 | A" | 393 |
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.