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 | 862 | 835 | -16 | A1 | 851 | SF str | ||
2 | A1 | 701 | 680 | -26 | A1 | 705 | SF4 s-str | ||
3 | A1 | 399 | 387 | -216 | A1 | 603 | SF4 op-deform | ||
4 | B1 | 494 | 479 | 75 | A1 | 404 | SCl str | ||
5 | B2 | 569 | 551 | 47 | B1 | 504 | SF4 ip-deform B2 orig. | ||
6 | B2 | 569 | 551 | -71 | B2 | 622 | SF4 a-str B1 orig. | ||
7 | B2 | 433 | 420 | B2 | SF4 op-deform B1 orig. | ||||
8 | B2 | 433 | 420 | -489 | E | 909 | SF4 d-str | ||
9 | B2 | 265 | 256 | -336 | E | 592 | SF bend | ||
10 | E | 925 | 896 | 455 | E | 441 | SF4 ip-deform | ||
11 | E | 632 | 613 | 340 | 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.