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)

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3082 -2 A1 3084  
2 A1 3070 16 A1 3054  
3 A1 3048 17 A1 3031  
4 A1 1580 -6 A1 1586  
5 A1 1457 -26 A1 1483  
6 A1 1149 -25 A1 1174  
7 A1 1081 -11 A1 1092  
8 A1 1000 -26 A1 1025  
9 A1 962 -41 A1 1003  
10 A1 685 -21 A1 706  
11 A1 403 -14 A1 417  
12 A2 895 -66 A2 961  
13 A2 799 -33 A2 832  
14 A2 384 -19 A2 403  
15 B1 884 -97 B1 981  
16 B1 839 -63 B1 902  
17 B1 699 -41 B1 741  
18 B1 473 -212 B1 685  
19 B1 433 -34 B1 467  
20 B1 178 -20 B1 198  
21 B2 3079 -19 B2 3098  
22 B2 3058 -9 B2 3067  
23 B2 1577 -21 B2 1598  
24 B2 1419 -29 B2 1448  
25 B2 1282 -44 B2 1326  
26 B2 1216 -54 B2 1271  
27 B2 1119 -38 B2 1157  
28 B2 1052 -16 B2 1068  
29 B2 595 -19 B2 615  
30 B2 283 -12 B2 295  
The calculated vibrational frequencies were scaled by 0.9541

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.