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' | 3572 | 3572 | 412 | A' | 3160 | |||
2 | A' | 3532 | 3532 | 404 | A' | 3128 | |||
3 | A' | 3525 | 3525 | 439 | A' | 3086 | |||
4 | A' | 1661 | 1661 | 100 | A' | 1561 | |||
5 | A' | 1487 | 1487 | 55 | A' | 1433 | |||
6 | A' | 1446 | 1446 | 75 | A' | 1371 | |||
7 | A' | 1279 | 1279 | 61 | A' | 1218 | |||
8 | A' | 1198 | 1198 | 68 | A' | 1130 | |||
9 | A' | 1158 | 1158 | 62 | A' | 1096 | |||
10 | A' | 1107 | 1107 | 83 | A' | 1024 | |||
11 | A' | 1023 | 1023 | 103 | A' | 920 | |||
12 | A' | 940 | 940 | 39 | A' | 900 | |||
13 | A' | 918 | 918 | 61 | A' | 857 | |||
14 | A" | 927 | 927 | 38 | A" | 890 | |||
15 | A" | 889 | 889 | 23 | A" | 866 | |||
16 | A" | 800 | 800 | 35 | A" | 765 | |||
17 | A" | 636 | 636 | 5 | A" | 631 | |||
18 | A" | 588 | 588 | -4 | A" | 592 |
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.