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 | 2171 | 2160 | -136 | A | 2296 | |||
2 | A | 2157 | 2146 | -135 | A | 2281 | |||
3 | A | 1134 | 1128 | 79 | A | 1049 | |||
4 | A | 851 | 847 | 66 | A | 781 | |||
5 | A | 647 | 643 | -10 | A | 653 | |||
6 | A | 351 | 349 | -88 | A | 437 | |||
7 | A | 93 | 92 | -77 | A | 169 | |||
8 | B | 2179 | 2167 | -129 | B | 2296 | |||
9 | B | 2142 | 2130 | -151 | B | 2281 | |||
10 | B | 1132 | 1126 | 73 | B | 1053 | |||
11 | B | 775 | 771 | -107 | B | 878 | |||
12 | B | 640 | 637 | 1 | B | 636 |
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.