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Compare vibrational frequencies in CCCBDB for SF5Cl (sulfur chloropentafluoride)

MP4/3-21G

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 870 844   -8 A1   851 SF str
2 A1 468 453   -252 A1   705 SF4 s-str
3 A1 264 256   -346 A1   603 SF4 op-deform
4 B1 362 351   -53 A1   404 SCl str
5 B2 223 216   -288 B1   504 SF4 ip-deform B2 orig.
6 E 910 882   260 B2   622 SF4 a-str B1 orig.
7 E 910 882    B2     SF4 op-deform B1 orig.
8 E 630 611   -298 E   909 SF4 d-str
9 E 422 410   -183 E   592 SF bend
10 E 300 291   -149 E   441 SF4 ip-deform
11 E 159 154   -119 E   273 SCl bend
The calculated vibrational frequencies were scaled by 0.9698

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.