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 | 3488 | 3329 | -5 | A1 | 3334 | |||
2 | A1 | 3085 | 2945 | 27 | A1 | 2918 | |||
3 | A1 | 2142 | 2045 | -79 | A1 | 2124 | |||
4 | A1 | 1501 | 1432 | 50 | A1 | 1382 | |||
5 | A1 | 898 | 857 | -74 | A1 | 931 | |||
6 | E | 3151 | 3007 | -1 | E | 3008 | |||
7 | E | 1589 | 1517 | 65 | E | 1452 | |||
8 | E | 1122 | 1071 | 18 | E | 1053 | |||
9 | E | 597 | 570 | -63 | E | 633 | |||
10 | E | 246 | 235 | -93 | E | 328 |
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.