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 | 3584 | 3584 | 427 | A1 | 3157 | |||
2 | A1 | 1479 | 1479 | 61 | A1 | 1418 | |||
3 | A1 | 1399 | 1399 | 83 | A1 | 1316 | |||
4 | A1 | 1126 | 1126 | 90 | A1 | 1036 | |||
5 | A1 | 1105 | 1105 | 100 | A1 | 1005 | |||
6 | A1 | 956 | 956 | 84 | A1 | 872 | |||
7 | A2 | 951 | 951 | 127 | A2 | 824 | |||
8 | A2 | 661 | 661 | 26 | A2 | 635 | |||
9 | B1 | 889 | 889 | 50 | B1 | 839 | B1 B2 numbering changed | ||
10 | B1 | 604 | 604 | -27 | B1 | 631 | |||
11 | B2 | 3564 | 3564 | 420 | B2 | 3144 | B1 B2 numbering changed | ||
12 | B2 | 1645 | 1645 | 104 | B2 | 1541 | |||
13 | B2 | 1267 | 1267 | 91 | B2 | 1176 | |||
14 | B2 | 1112 | 1112 | 159 | B2 | 953 | |||
15 | B2 | 977 | 977 | 89 | 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.