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
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies for two calculations for N2O4 (Dinitrogen tetroxide)

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 Ag Ag   1450 1331 119.3 1.090   15.224 15.152 0.072 1.005   0.00 0.00 0.00  
2 Ag Ag   862 754 108.9 1.145   15.051 15.184 -0.132 0.991   0.00 0.00 0.00  
3 Ag Ag   414 237 177.2 1.747   15.546 15.481 0.065 1.004   0.00 0.00 0.00  
4 Au Au   59 99 -40.1 0.593   15.995 15.995 0.000 1.000   0.00 0.00 0.00  
5 B1u B1u   1386 1213 172.8 1.142   15.321 15.396 -0.075 0.995   435.23 386.13 49.10 1.127
6 B1u B1u   794 689 105.2 1.153   15.162 15.089 0.073 1.005   223.10 219.82 3.28 1.015
7 B2g B2g   807 597 209.9 1.352   14.266 14.291 -0.025 0.998   0.00 0.00 0.00  
8 B2u B2u   1831 1867 -35.3 0.981   14.616 14.619 -0.003 1.000   1197.44 209.78 987.66 5.708
9 B2u B2u   334 181 152.7 1.842   15.922 15.919 0.003 1.000   0.10 0.20 -0.10 0.507
10 B3g B3g   1807 1837 -30.2 0.984   14.506 14.594 -0.088 0.994   0.00 0.00 0.00  
11 B3g B3g   578 447 130.9 1.293   15.581 15.507 0.074 1.005   0.00 0.00 0.00  
12 B3u B3u   534 374 159.9 1.427   14.555 14.555 0.000 1.000   46.11 9.06 37.05 5.090
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.