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 | 3205 | 3169 | 12 | A1 | 3157 | |||
2 | A1 | 1406 | 1390 | -28 | A1 | 1418 | |||
3 | A1 | 1301 | 1287 | -29 | A1 | 1316 | |||
4 | A1 | 1038 | 1027 | -9 | A1 | 1036 | |||
5 | A1 | 998 | 987 | -18 | A1 | 1005 | |||
6 | A1 | 862 | 852 | -20 | A1 | 872 | |||
7 | A2 | 837 | 827 | 3 | A2 | 824 | |||
8 | A2 | 625 | 618 | -17 | A2 | 635 | |||
9 | B1 | 822 | 813 | -26 | B1 | 839 | B1 B2 numbering changed | ||
10 | B1 | 632 | 625 | -6 | B1 | 631 | |||
11 | B2 | 3192 | 3156 | 12 | B2 | 3144 | B1 B2 numbering changed | ||
12 | B2 | 1520 | 1503 | -38 | B2 | 1541 | |||
13 | B2 | 1155 | 1142 | -34 | B2 | 1176 | |||
14 | B2 | 934 | 923 | -30 | B2 | 953 | |||
15 | B2 | 737 | 729 | -159 | 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.