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)

B3PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3102 8 A1 3094  
2 A1 3076 5 A1 3071  
3 A1 1948 88 A1 1860  
4 A1 1436 21 A1 1415  
5 A1 1280 9 A1 1271  
6 A1 1118 63 A1 1055  
7 A1 1049 39 A1 1010  
8 A1 967 -15 A1 982  
9 A1 592 -8 A1 600  
10 A2 929   A2    
11 A2 836   A2    
12 A2 566   A2    
13 A2 422   A2    
14 B1 885 47 B1 838  
15 B1 721 -16 B1 737  
16 B1 375 -13 B1 388  
17 B2 3099 13 B2 3086  
18 B2 3061 12 B2 3049  
19 B2 1423 -28 B2 1451  
20 B2 1378 -16 B2 1394  
21 B2 1225 -82 B2 1307  
22 B2 1068 -26 B2 1094  
23 B2 801 -48 B2 849  
24 B2 383 -89 B2 472  
The calculated vibrational frequencies were scaled by 0.9601

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.