National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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

III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for CuCH3 (monomethyl copper)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1 A1   2846 2921 -74.8 0.974   1.034 1.033 0.001 1.001   66.07 3.38 62.69 19.548
2 A1 A1   1204 1234 -29.7 0.976   1.237 1.304 -0.067 0.948   62.07 110.42 -48.34 0.562
3 A1 A1   514 683 -168.2 0.754   4.103 3.511 0.592 1.168   44.88 38.76 6.12 1.158
4 E E   2898 3004 -105.9 0.965   1.098 1.100 -0.002 0.999   26.54 1.11 25.43 23.837
5 E E   2898 3004 -105.9 0.965   1.098 1.100 -0.002 0.999   26.54 1.11 25.43 23.837
6 E E   1425 1391 34.3 1.025   1.061 1.064 -0.003 0.997   2.12 0.47 1.65 4.543
7 E E   1425 1391 34.3 1.025   1.061 1.064 -0.003 0.997   2.12 0.47 1.65 4.543
8 E E   602 690 -87.8 0.873   1.172 1.173 -0.002 0.999   120.93 79.44 41.49 1.522
9 E E   602 690 -87.8 0.873   1.172 1.173 -0.002 0.999   120.93 79.44 41.49 1.522
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.