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 | 1058 | 955 | 103 | A1 | 851 | SF str | ||
2 | A1 | 839 | 757 | 52 | A1 | 705 | SF4 s-str | ||
3 | A1 | 674 | 608 | 6 | A1 | 603 | SF4 op-deform | ||
4 | A1 | 466 | 421 | 17 | A1 | 404 | SCl str | ||
5 | B1 | 540 | 487 | -17 | B1 | 504 | SF4 ip-deform B2 orig. | ||
6 | B2 | 785 | 708 | 86 | B2 | 622 | SF4 a-str B1 orig. | ||
7 | B2 | 379 | 342 | B2 | SF4 op-deform B1 orig. | ||||
8 | E | 1152 | 1040 | 131 | E | 909 | SF4 d-str | ||
9 | E | 623 | 562 | -30 | E | 592 | SF bend | ||
10 | E | 480 | 434 | -7 | E | 441 | SF4 ip-deform | ||
11 | E | 298 | 269 | -4 | 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.