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 | 3231 | 3081 | -76 | A1 | 3157 | |||
2 | A1 | 1325 | 1263 | -155 | A1 | 1418 | |||
3 | A1 | 1239 | 1181 | -135 | A1 | 1316 | |||
4 | A1 | 1032 | 984 | -52 | A1 | 1036 | |||
5 | A1 | 927 | 883 | -122 | A1 | 1005 | |||
6 | A1 | 818 | 780 | -92 | A1 | 872 | |||
7 | A2 | 891 | 850 | 26 | A2 | 824 | |||
8 | A2 | 630 | 600 | -35 | A2 | 635 | |||
9 | B1 | 836 | 798 | -41 | B1 | 839 | B1 B2 numbering changed | ||
10 | B1 | 575 | 548 | -83 | B1 | 631 | |||
11 | B2 | 3214 | 3065 | -79 | B2 | 3144 | B1 B2 numbering changed | ||
12 | B2 | 1436 | 1370 | -171 | B2 | 1541 | |||
13 | B2 | 1154 | 1100 | -76 | B2 | 1176 | |||
14 | B2 | 927 | 883 | -70 | B2 | 953 | |||
15 | B2 | 667 | 636 | -252 | B2 | 888 |
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.