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)

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3067 -27 A1 3094  
2 A1 3032 -39 A1 3071  
3 A1 1991 131 A1 1860  
4 A1 1447 32 A1 1415  
5 A1 1259 -12 A1 1271  
6 A1 1118 63 A1 1055  
7 A1 973 -37 A1 1010  
8 A1 965 -17 A1 982  
9 A1 609 9 A1 600  
10 A2 998   A2    
11 A2 879   A2    
12 A2 572   A2    
13 A2 415   A2    
14 B1 958 120 B1 838  
15 B1 759 22 B1 737  
16 B1 391 3 B1 388  
17 B2 3064 -22 B2 3086  
18 B2 3015 -34 B2 3049  
19 B2 1478 27 B2 1451  
20 B2 1389 -5 B2 1394  
21 B2 1233 -74 B2 1307  
22 B2 1090 -4 B2 1094  
23 B2 818 -31 B2 849  
24 B2 294 -178 B2 472  
The calculated vibrational frequencies were scaled by 0.9104

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.