National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Compare vibrational frequencies in CCCBDB for SF5Cl (sulfur chloropentafluoride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 828 -27 A1 855 SF str
2 A1 675 -32 A1 707 SF4 s-str
3 A1 569 -33 A1 602 SF4 op-deform
4 A1 375 -27 A1 402 SCl str
5 B1 473 -152 B1 625 SF4 a-str
6 B2 607 336 B1 271 SF4 op-deform
7 B2 317 -188 B2 505 SF4 ip-deform
8 E 901 -8 E 909 SF4 d-str
9 E 544 -35 E 579 SF bend
10 E 413 -28 E 441 SF4 ip-deform
11 E 250 -147 E 397 SCl bend
The calculated vibrational frequencies were scaled by 0.9614

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.