return to home page 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

Compare vibrational frequencies in CCCBDB for SF5Cl (sulfur chloropentafluoride)

B3LYP/CEP-121G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 805 781   -71 A1   851 SF str
2 A1 642 623   -83 A1   705 SF4 s-str
3 A1 551 534   -69 A1   603 SF4 op-deform
4 A1 371 360   -44 A1   404 SCl str
5 B1 447 433   -71 B1   504 SF4 ip-deform B2 orig.
6 B2 588 570   -52 B2   622 SF4 a-str B1 orig.
7 B2 304 295    B2     SF4 op-deform B1 orig.
8 E 866 839   -70 E   909 SF4 d-str
9 E 519 503   -89 E   592 SF bend
10 E 394 382   -59 E   441 SF4 ip-deform
11 E 239 231   -42 E   273 SCl bend
The calculated vibrational frequencies were scaled by 0.9694

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.