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 C6H5Cl (chlorobenzene)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 -15 A1 3084  
2 A1 3058 4 A1 3054  
3 A1 3037 6 A1 3031  
4 A1 1601 15 A1 1586  
5 A1 1472 -11 A1 1483  
6 A1 1166 -8 A1 1174  
7 A1 1089 -3 A1 1092  
8 A1 1013 -12 A1 1025  
9 A1 974 -29 A1 1003  
10 A1 691 -15 A1 706  
11 A1 404 -13 A1 417  
12 A2 873 -88 A2 961  
13 A2 794 -38 A2 832  
14 A2 386 -17 A2 403  
15 B1 868 -113 B1 981  
16 B1 830 -72 B1 902  
17 B1 701 -39 B1 741  
18 B1 533 -152 B1 685  
19 B1 442 -25 B1 467  
20 B1 181 -17 B1 198  
21 B2 3067 -31 B2 3098  
22 B2 3046 -21 B2 3067  
23 B2 1597 -1 B2 1598  
24 B2 1435 -13 B2 1448  
25 B2 1292 -34 B2 1326  
26 B2 1245 -26 B2 1271  
27 B2 1143 -14 B2 1157  
28 B2 1067 -1 B2 1068  
29 B2 600 -15 B2 615  
30 B2 287 -8 B2 295  
The calculated vibrational frequencies were scaled by 0.9465

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.