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 | 2578 | 2281 | -78 | A1 | 2359 | |||
2 | A1 | 1335 | 1182 | -58 | A1 | 1240 | |||
3 | A1 | 1011 | 894 | -249 | A1 | 1144 | |||
4 | E | 2514 | 2225 | -146 | E | 2372 | |||
5 | E | 1233 | 1091 | -23 | E | 1114 | |||
6 | E | 668 | 591 | -262 | E | 853 |
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.