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)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3094 0 A1 3094  
2 A1 3068 -3 A1 3071  
3 A1 1948 88 A1 1860  
4 A1 1433 18 A1 1415  
5 A1 1276 5 A1 1271  
6 A1 1114 59 A1 1055  
7 A1 1046 36 A1 1010  
8 A1 965 -17 A1 982  
9 A1 590 -10 A1 600  
10 A2 930   A2    
11 A2 836   A2    
12 A2 565   A2    
13 A2 421   A2    
14 B1 886 48 B1 838  
15 B1 720 -17 B1 737  
16 B1 373 -15 B1 388  
17 B2 3092 6 B2 3086  
18 B2 3054 5 B2 3049  
19 B2 1425 -26 B2 1451  
20 B2 1376 -18 B2 1394  
21 B2 1222 -85 B2 1307  
22 B2 1066 -28 B2 1094  
23 B2 798 -51 B2 849  
24 B2 376 -96 B2 472  
The calculated vibrational frequencies were scaled by 0.9518

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.