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 C6H4 (Benzyne)

mPW1PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 -2 A1 3094  
2 A1 3065 -6 A1 3071  
3 A1 1961 101 A1 1860  
4 A1 1429 14 A1 1415  
5 A1 1266 -5 A1 1271  
6 A1 1113 58 A1 1055  
7 A1 1046 36 A1 1010  
8 A1 966 -16 A1 982  
9 A1 593 -7 A1 600  
10 A2 931   A2    
11 A2 844   A2    
12 A2 580   A2    
13 A2 432   A2    
14 B1 880 42 B1 838  
15 B1 729 -8 B1 737  
16 B1 376 -12 B1 388  
17 B2 3088 2 B2 3086  
18 B2 3049 0 B2 3049  
19 B2 1415 -36 B2 1451  
20 B2 1372 -22 B2 1394  
21 B2 1218 -89 B2 1307  
22 B2 1067 -27 B2 1094  
23 B2 797 -52 B2 849  
24 B2 344 -128 B2 472  
The calculated vibrational frequencies were scaled by 0.9547

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.