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Compare vibrational frequencies in CCCBDB for SF5Cl (sulfur chloropentafluoride)

mPW1PW91/cc-pVTZ

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 861 826   -26 A1   851 SF str
2 A1 707 678   -27 A1   705 SF4 s-str
3 A1 594 570   -33 A1   603 SF4 op-deform
4 A1 396 380   -24 A1   404 SCl str
5 B1 492 472   -32 B1   504 SF4 ip-deform B2 orig.
6 B2 632 606   -16 B2   622 SF4 a-str B1 orig.
7 B2 331 317    B2     SF4 op-deform B1 orig.
8 E 925 887   -22 E   909 SF4 d-str
9 E 567 544   -48 E   592 SF bend
10 E 431 413   -27 E   441 SF4 ip-deform
11 E 263 252   -21 E   273 SCl bend
The calculated vibrational frequencies were scaled by 0.9592

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.