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

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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3377 16 A' 3361  
2 A' 2949 -12 A' 2961  
3 A' 2847 27 A' 2820  
4 A' 1654 31 A' 1623  
5 A' 1452 -21 A' 1473  
6 A' 1410 -20 A' 1430  
7 A' 1137 7 A' 1130  
8 A' 1043 -1 A' 1044  
9 A' 835 55 A' 780  
10 A" 3453 26 A" 3427  
11 A" 2987 2 A" 2985  
12 A" 1472 -13 A" 1485  
13 A" 1314 -21 A" 1335  
14 A" 948   A"   1195 assignment questionable
15 A" 319 51 A" 268  
The calculated vibrational frequencies were scaled by 0.9544

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.