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

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

Compare vibrational frequencies for two calculations for C6H10 (Cyclopentene, 4-methyl-)

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 A A   3046 3074 -27.9 0.991   1.105 1.104 0.001 1.001   36.64 24.61 12.04 1.489
2 A A   3021 3051 -30.0 0.990   1.086 1.086 0.001 1.001   13.15 5.46 7.69 2.409
3 A A   2926 3001 -75.2 0.975   1.102 1.103 -0.001 0.999   95.18 21.40 73.77 4.447
4 A A   2924 3001 -77.2 0.974   1.103 1.103 0.000 1.000   45.09 34.52 10.56 1.306
5 A A   2904 2961 -57.0 0.981   1.095 1.098 -0.003 0.997   41.82 31.57 10.25 1.325
6 A A   2898 2958 -60.3 0.980   1.095 1.098 -0.003 0.997   48.79 23.61 25.18 2.067
7 A A   2871 2919 -48.5 0.983   1.082 1.077 0.005 1.005   6.86 22.16 -15.30 0.310
8 A A   2870 2917 -46.7 0.984   1.040 1.042 -0.002 0.998   58.46 17.87 40.58 3.271
9 A A   2854 2894 -40.0 0.986   1.070 1.066 0.004 1.004   37.15 33.58 3.57 1.106
10 A A   2854 2893 -39.0 0.987   1.070 1.068 0.003 1.003   43.31 18.81 24.50 2.302
11 A A   1663 1593 69.5 1.044   6.001 5.700 0.301 1.053   2.42 1.51 0.91 1.602
12 A A   1483 1475 7.5 1.005   1.096 1.055 0.041 1.039   2.66 7.86 -5.20 0.338
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.