National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3403 42 A' 3361  
2 A' 2979 18 A' 2961  
3 A' 2872 52 A' 2820  
4 A' 1680 57 A' 1623  
5 A' 1503 30 A' 1473  
6 A' 1461 31 A' 1430  
7 A' 1144 14 A' 1130  
8 A' 1033 -11 A' 1044  
9 A' 687 -93 A' 780  
10 A" 3518 91 A" 3427  
11 A" 3026 41 A" 2985  
12 A" 1526 41 A" 1485  
13 A" 1326 -9 A" 1335  
14 A" 950   A"   1195 assignment questionable
15 A" 301 33 A" 268  
The calculated vibrational frequencies were scaled by 0.9568

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.