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 CH3NO2 (Methane, nitro-)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3073 28 A' 3045  
2 A' 2954 -20 A' 2974  
3 A' 1658 261 A' 1397  
4 A' 1502 68 A' 1434  
5 A' 1433 53 A' 1380  
6 A' 1395 264 A' 1131  
7 A' 1098 180 A' 918  
8 A' 926 269 A' 657  
9 A' 644 41 A' 603  
10 A' 460 -2620 A" 3080  
11 A" 3045 1462 A" 1583  
12 A" 1443 33 A" 1410  
13 A" 1131 35 A" 1096  
14 A" 614 139 A" 475  
15 A" 32   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.898

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.