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 | A1 | 3039 | 2943 | 45 | A1 | 2898 | |||
2 | A1 | 2121 | 2054 | -112 | A1 | 2166 | |||
3 | A1 | 1344 | 1301 | 41 | A1 | 1260 | |||
4 | A1 | 897 | 869 | -71 | A1 | 940 | |||
5 | A1 | 676 | 655 | -45 | A1 | 700 | |||
6 | A2 | 153 | 148 | -39 | A2 | 187 | |||
7 | E | 3133 | 3034 | 52 | E | 2982 | |||
8 | E | 2143 | 2076 | -93 | E | 2169 | |||
9 | E | 1485 | 1438 | 35 | E | 1403 | |||
10 | E | 933 | 904 | -76 | E | 980 | |||
11 | E | 915 | 886 | 18 | E | 868 | |||
12 | E | 522 | 506 | -34 | E | 540 |
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.