National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 4 A1 3084  
2 A1 3078 24 A1 3054  
3 A1 3060 29 A1 3031  
4 A1 1555 -31 A1 1586  
5 A1 1440 -43 A1 1483  
6 A1 1147 -27 A1 1174  
7 A1 1069 -23 A1 1092  
8 A1 992 -34 A1 1025  
9 A1 957 -46 A1 1003  
10 A1 679 -27 A1 706  
11 A1 399 -18 A1 417  
12 A2 846 -116 A2 961  
13 A2 769 -63 A2 832  
14 A2 360 -43 A2 403  
15 B1 835 -146 B1 981  
16 B1 800 -102 B1 902  
17 B1 676 -64 B1 741  
18 B1 395 -289 B1 685  
19 B1 245 -222 B1 467  
20 B1 163 -35 B1 198  
21 B2 3084 -14 B2 3098  
22 B2 3067 0 B2 3067  
23 B2 1553 -45 B2 1598  
24 B2 1407 -41 B2 1448  
25 B2 1376 50 B2 1326  
26 B2 1268 -2 B2 1271  
27 B2 1131 -26 B2 1157  
28 B2 1047 -21 B2 1068  
29 B2 587 -28 B2 615  
30 B2 281 -13 B2 295  
The calculated vibrational frequencies were scaled by 0.9406

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.