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 C6H4 (Benzyne)

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 -11 A1 3094  
2 A1 3058 -13 A1 3071  
3 A1 1941 81 A1 1860  
4 A1 1440 25 A1 1415  
5 A1 1275 4 A1 1271  
6 A1 1124 69 A1 1055  
7 A1 1041 31 A1 1010  
8 A1 967 -15 A1 982  
9 A1 597 -3 A1 600  
10 A2 923   A2    
11 A2 835   A2    
12 A2 571   A2    
13 A2 419   A2    
14 B1 876 38 B1 838  
15 B1 724 -13 B1 737  
16 B1 379 -9 B1 388  
17 B2 3079 -7 B2 3086  
18 B2 3043 -6 B2 3049  
19 B2 1426 -25 B2 1451  
20 B2 1378 -16 B2 1394  
21 B2 1233 -74 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 809 -40 B2 849  
24 B2 389 -83 B2 472  
The calculated vibrational frequencies were scaled by 0.958

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.