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)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3096 2 A1 3094  
2 A1 3069 -2 A1 3071  
3 A1 1953 93 A1 1860  
4 A1 1430 15 A1 1415  
5 A1 1261 -10 A1 1271  
6 A1 1122 67 A1 1055  
7 A1 1041 31 A1 1010  
8 A1 965 -17 A1 982  
9 A1 601 1 A1 600  
10 A2 928   A2    
11 A2 846   A2    
12 A2 581   A2    
13 A2 430   A2    
14 B1 877 39 B1 838  
15 B1 734 -3 B1 737  
16 B1 382 -6 B1 388  
17 B2 3092 6 B2 3086  
18 B2 3053 4 B2 3049  
19 B2 1408 -43 B2 1451  
20 B2 1366 -28 B2 1394  
21 B2 1226 -81 B2 1307  
22 B2 1069 -25 B2 1094  
23 B2 806 -43 B2 849  
24 B2 352 -120 B2 472  
The calculated vibrational frequencies were scaled by 0.965

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.