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

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 C8H8 (cubane)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3030 35 A1g 2995  
2 A1g 941 -61 A1g 1002  
3 A2u 2982 4 A2u 2978  
4 A2u 938 99 A2u 839  
5 Eg 1072 -11 Eg 1083  
6 Eg 886 -26 Eg 912  
7 Eu 898 -253 Eu 1151  
8 Eu 300 -317 Eu 617  
9 T1g 1069 -61 T1g 1130  
10 T1u 3004 26 T1u 2978  
11 T1u 1210 -20 T1u 1230  
12 T1u 803 -50 T1u 853  
13 T2g 2993 23 T2g 2970  
14 T2g 1083 -99 T2g 1182  
15 T2g 757 -64 T2g 821  
16 T2g 575 -90 T2g 665  
17 T2u 995 -41 T2u 1036  
18 T2u 788 -41 T2u 829  
The calculated vibrational frequencies were scaled by 0.976

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.