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 | 1625 | 1485 | -255 | A1 | 1740 | |||
2 | A1 | 1089 | 995 | 21 | A1 | 974 | |||
3 | A1 | 440 | 402 | 7 | A1 | 395 | |||
4 | A1 | 210 | 192 | ||||||
5 | A2 | 195 | 179 | -31 | A2 | 210 | |||
6 | B1 | 115 | 105 | -35 | B1 | 140 | |||
7 | B2 | 1584 | 1447 | -250 | B2 | 1697 | |||
8 | B2 | 806 | 736 | 32 | B2 | 705 | |||
9 | B2 | 602 | 550 | 170 | B2 | 380 |
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.