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 | 762 | 733 | -118 | A1 | 851 | SF str | ||
2 | A1 | 571 | 550 | -156 | A1 | 705 | SF4 s-str | ||
3 | A1 | 424 | 408 | -195 | A1 | 603 | SF4 op-deform | ||
4 | A1 | 285 | 274 | -130 | A1 | 404 | SCl str | ||
5 | B1 | 313 | 301 | -203 | B1 | 504 | SF4 ip-deform B2 orig. | ||
6 | B2 | 554 | 533 | -89 | B2 | 622 | SF4 a-str B1 orig. | ||
7 | B2 | 214 | 206 | B2 | SF4 op-deform B1 orig. | ||||
8 | E | 830 | 798 | -111 | E | 909 | SF4 d-str | ||
9 | E | 368 | 354 | -239 | E | 592 | SF bend | ||
10 | E | 273 | 263 | -178 | E | 441 | SF4 ip-deform | ||
11 | E | 165 | 158 | -115 | E | 273 | SCl 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.