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 | 2543 | 2300 | -80 | A1 | 2380 | BH3 s-str | ||
2 | A1 | 2477 | 2240 | 75 | A1 | 2165 | CO str | ||
3 | A1 | 1208 | 1092 | 19 | A1 | 1073 | BH3 s-deform | ||
4 | A1 | 552 | 499 | -192 | A1 | 691 | B-C str | ||
5 | E | 2607 | 2358 | -86 | E | 2444 | BH3 d-str | ||
6 | E | 1238 | 1119 | 13 | E | 1106 | BH3 d-deform | ||
7 | E | 943 | 853 | 44 | E | 809 | BH3 rock | ||
8 | E | 332 | 300 | -13 | E | 313 | BCO bend |
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.