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 | 884 | 841 | -10 | A1 | 851 | SF str | ||
2 | A1 | 709 | 675 | -31 | A1 | 705 | SF4 s-str | ||
3 | A1 | 578 | 550 | -53 | A1 | 603 | SF4 op-deform | ||
4 | A1 | 392 | 373 | -31 | A1 | 404 | SCl str | ||
5 | B1 | 469 | 446 | -58 | B1 | 504 | SF4 ip-deform B2 orig. | ||
6 | B2 | 656 | 624 | 2 | B2 | 622 | SF4 a-str B1 orig. | ||
7 | B2 | 318 | 302 | B2 | SF4 op-deform B1 orig. | ||||
8 | E | 968 | 921 | 12 | E | 909 | SF4 d-str | ||
9 | E | 540 | 513 | -79 | E | 592 | SF bend | ||
10 | E | 412 | 392 | -49 | E | 441 | SF4 ip-deform | ||
11 | E | 250 | 238 | -35 | 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.