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
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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 CH6N3+ (guanidinium)

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'   3444 3430 14.3 1.004   1.052 1.052 0.000 1.000   0.00 0.00 0.00  
2 A1' A1'   1678 1641 37.2 1.023   1.135 1.137 -0.003 0.998   0.00 0.00 0.00  
3 A1' A1'   992 990 2.0 1.002   4.469 4.432 0.037 1.008   0.00 0.00 0.00  
4 A1" A1"   82 228i 310.9 -0.361   1.008 1.008 0.000 1.000   0.00 0.00 0.00  
5 A2' A2'   3532 3525 7.7 1.002   1.107 1.106 0.001 1.001   0.00 0.00 0.00  
6 A2' A2'   1016 985 31.4 1.032   1.180 1.182 -0.002 0.998   0.00 0.00 0.00  
7 A2" A2"   716 652 63.2 1.097   9.426 4.620 4.805 2.040   33.29 14.96 18.33 2.225
8 A2" A2"   465 372 93.0 1.250   1.144 1.309 -0.165 0.874   1078.61 994.73 83.88 1.084
9 E' E'   3538 3529 8.6 1.002   1.109 1.108 0.002 1.001   223.86 211.42 12.43 1.059
10 E' E'   3538 3529 8.6 1.002   1.109 1.108 0.002 1.001   223.86 211.42 12.43 1.059
11 E' E'   3426 3412 14.4 1.004   1.047 1.047 0.000 1.000   239.52 271.71 -32.19 0.882
12 E' E'   3426 3412 14.4 1.004   1.047 1.047 0.000 1.000   239.52 271.71 -32.19 0.882
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.