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 | 877 | 831 | -20 | A1 | 851 | SF str | ||
2 | A1 | 715 | 678 | -27 | A1 | 705 | SF4 s-str | ||
3 | A1 | 403 | 383 | -220 | A1 | 603 | SF4 op-deform | ||
4 | B1 | 500 | 475 | 71 | A1 | 404 | SCl str | ||
5 | B2 | 338 | 321 | -183 | B1 | 504 | SF4 ip-deform B2 orig. | ||
6 | E | 941 | 893 | 271 | B2 | 622 | SF4 a-str B1 orig. | ||
7 | E | 941 | 893 | B2 | SF4 op-deform B1 orig. | ||||
8 | E | 643 | 610 | -299 | E | 909 | SF4 d-str | ||
9 | E | 577 | 547 | -45 | E | 592 | SF bend | ||
10 | E | 438 | 416 | -25 | E | 441 | SF4 ip-deform | ||
11 | E | 267 | 253 | -20 | 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.