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 | 3207 | 3181 | 24 | A1 | 3157 | |||
2 | A1 | 1400 | 1389 | -29 | A1 | 1418 | |||
3 | A1 | 1293 | 1282 | -34 | A1 | 1316 | |||
4 | A1 | 1036 | 1027 | -9 | A1 | 1036 | |||
5 | A1 | 977 | 969 | -36 | A1 | 1005 | |||
6 | A1 | 842 | 835 | -37 | A1 | 872 | |||
7 | A2 | 852 | 845 | 21 | A2 | 824 | |||
8 | A2 | 629 | 624 | -11 | A2 | 635 | |||
9 | B1 | 821 | 815 | -24 | B1 | 839 | B1 B2 numbering changed | ||
10 | B1 | 618 | 613 | -18 | B1 | 631 | |||
11 | B2 | 3194 | 3168 | 24 | B2 | 3144 | B1 B2 numbering changed | ||
12 | B2 | 1515 | 1502 | -39 | B2 | 1541 | |||
13 | B2 | 1165 | 1156 | -20 | B2 | 1176 | |||
14 | B2 | 933 | 925 | -28 | B2 | 953 | |||
15 | B2 | 715 | 709 | -179 | 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.