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 NH3NH3 (Ammonia Dimer)

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 Ag   3434 3438 -4.5 0.999   1.092 1.090 0.001 1.001   0.00 0.00 0.00  
2 A Ag   3311 3293 18.5 1.006   1.027 1.027 -0.000 1.000   0.00 0.00 0.00  
3 A Ag   1667 1662 5.2 1.003   1.061 1.059 0.003 1.002   0.00 0.00 0.00  
4 A Ag   1121 1136 -15.7 0.986   1.165 1.157 0.008 1.007   0.00 0.00 0.00  
5 A Ag   399 466 -67.2 0.856   1.094 1.101 -0.007 0.993   0.00 0.00 0.00  
6 A Ag   114 145 -30.9 0.787   4.593 4.744 -0.151 0.968   0.00 0.00 0.00  
7 A Au   3431 3447 -15.8 0.995   1.090 1.089 0.001 1.001   0.80 1.55 -0.75 0.517
8 A Au   1678 1677 1.3 1.001   1.068 1.068 0.000 1.000   42.21 38.45 3.76 1.098
9 A Au   212 248 -35.9 0.855   1.035 1.036 -0.000 1.000   139.57 132.33 7.24 1.055
10 A Au   80 99 -18.8 0.810   1.014 1.015 -0.001 0.999   28.36 31.93 -3.57 0.888
11 A Bg   3431 3446 -15.9 0.995   1.091 1.089 0.001 1.001   0.00 0.00 0.00  
12 A Bg   1667 1663 3.8 1.002   1.064 1.062 0.002 1.002   0.00 0.00 0.00  
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.