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)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3077 -7 A1 3084  
2 A1 3068 14 A1 3054  
3 A1 3048 17 A1 3031  
4 A1 1555 -31 A1 1586  
5 A1 1441 -42 A1 1483  
6 A1 1149 -25 A1 1174  
7 A1 1073 -19 A1 1092  
8 A1 995 -31 A1 1025  
9 A1 958 -45 A1 1003  
10 A1 683 -23 A1 706  
11 A1 402 -15 A1 417  
12 A2 826 -135 A2 961  
13 A2 763 -69 A2 832  
14 A2 376 -27 A2 403  
15 B1 823 -158 B1 981  
16 B1 793 -109 B1 902  
17 B1 678 -63 B1 741  
18 B1 422 -263 B1 685  
19 B1 370 -97 B1 467  
20 B1 174 -24 B1 198  
21 B2 3074 -24 B2 3098  
22 B2 3056 -11 B2 3067  
23 B2 1554 -44 B2 1598  
24 B2 1408 -40 B2 1448  
25 B2 1376 50 B2 1326  
26 B2 1269 -2 B2 1271  
27 B2 1135 -22 B2 1157  
28 B2 1048 -20 B2 1068  
29 B2 589 -25 B2 615  
30 B2 282 -13 B2 295  
The calculated vibrational frequencies were scaled by 0.9503

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.