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 | 3404 | 3003 | 17 | A1 | 2986 | |||
2 | A1 | 1633 | 1441 | 19 | A1 | 1422 | |||
3 | A1 | 556 | 491 | -213 | A1 | 704 | |||
4 | A1 | 136 | 120 | -165 | A1 | 285 | |||
5 | A2 | 1242 | 1096 | -59 | A2 | 1155 | |||
6 | B1 | 3529 | 3113 | 65 | B1 | 3048 | |||
7 | B1 | 809 | 714 | -182 | B1 | 896 | |||
8 | B2 | 1316 | 1160 | -103 | B2 | 1263 | |||
9 | B2 | 722 | 637 | -101 | B2 | 738 |
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.