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' | 3548 | 3118 | 75 | A' | 3043 | |||
2 | A' | 3356 | 2950 | -5 | A' | 2955 | |||
3 | A' | 1929 | 1695 | -175 | A' | 1870 | |||
4 | A' | 1662 | 1461 | 21 | A' | 1440 | |||
5 | A' | 1541 | 1354 | -24 | A' | 1378 | |||
6 | A' | 1362 | 1197 | 9 | A' | 1188 | |||
7 | A' | 1076 | 945 | -55 | A' | 1000 | |||
8 | A' | 894 | 786 | -40 | A' | 826 | |||
9 | A' | 563 | 494 | -104 | A' | 598 | |||
10 | A' | 393 | 345 | -75 | A' | 420 | |||
11 | A" | 3523 | 3096 | 92 | A" | 3004 | |||
12 | A" | 1662 | 1461 | 24 | A" | 1437 | |||
13 | A" | 1114 | 979 | -75 | A" | 1054 | |||
14 | A" | 544 | 478 | -89 | A" | 567 | |||
15 | A" | 83 | 73 | -50 | A" | 123 |
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.