National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH3SOCH3 (Dimethyl sulfoxide)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3073 63 A' 3010  
2 A' 3067 57 A' 3010  
3 A' 2965 32 A' 2933  
4 A' 1496 77 A' 1419  
5 A' 1477 72 A' 1405  
6 A' 1331 27 A' 1304  
7 A' 983 -119 A' 1102  
8 A' 950 -66 A' 1016  
9 A' 786 -220 A' 1006  
10 A' 490 -182 A' 672  
11 A' 284 -98 A' 382  
12 A' 238 -70 A' 308  
13 A' 159      
14 A" 3071 61 A" 3010  
15 A" 3065 55 A" 3010  
16 A" 2963 30 A" 2933  
17 A" 1482 27 A" 1455  
18 A" 1466 26 A" 1440  
19 A" 1305 -14 A" 1319  
20 A" 905 -48 A" 953  
21 A" 874 -59 A" 933  
22 A" 523 -172 A" 695  
23 A" 214 -119 A" 333  
24 A" 117      
The calculated vibrational frequencies were scaled by 0.9692

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.