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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

CISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3079 -15 A1 3094  
2 A1 3049 -22 A1 3071  
3 A1 1949 89 A1 1860  
4 A1 1433 18 A1 1415  
5 A1 1263 -8 A1 1271  
6 A1 1119 64 A1 1055  
7 A1 1002 -8 A1 1010  
8 A1 967 -15 A1 982  
9 A1 596 -4 A1 600  
10 A2 902   A2    
11 A2 837   A2    
12 A2 538   A2    
13 A2 415   A2    
14 B1 890 52 B1 838  
15 B1 730 -7 B1 737  
16 B1 376 -12 B1 388  
17 B2 3076 -10 B2 3086  
18 B2 3033 -16 B2 3049  
19 B2 1465 14 B2 1451  
20 B2 1377 -17 B2 1394  
21 B2 1221 -86 B2 1307  
22 B2 1081 -13 B2 1094  
23 B2 809 -40 B2 849  
24 B2 393 -79 B2 472  
The calculated vibrational frequencies were scaled by 0.9253

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.