National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for SF5Cl (sulfur chloropentafluoride)

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 779 -72 A1 851 SF str
2 A1 628 -78 A1 705 SF4 s-str
3 A1 541 -61 A1 603 SF4 op-deform
4 A1 359 -45 A1 404 SCl str
5 B1 443 -61 B1 504 SF4 ip-deform B2 orig.
6 B2 571 -51 B2 622 SF4 a-str B1 orig.
7 B2 300   B2   SF4 op-deform B1 orig.
8 E 837 -72 E 909 SF4 d-str
9 E 514 -78 E 592 SF bend
10 E 390 -51 E 441 SF4 ip-deform
11 E 237 -36 E 273 SCl bend
The calculated vibrational frequencies were scaled by 0.9627

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.