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-)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3125 80 A' 3045  
2 A' 2982 8 A' 2974  
3 A' 1777 380 A' 1397  
4 A' 1460 26 A' 1434  
5 A' 1409 29 A' 1380  
6 A' 1296 165 A' 1131  
7 A' 1115 197 A' 918  
8 A' 842 185 A' 657  
9 A' 587 -16 A' 603  
10 A' 436 -2644 A" 3080  
11 A" 3110 1527 A" 1583  
12 A" 1455 45 A" 1410  
13 A" 1124 28 A" 1096  
14 A" 526 51 A" 475  
15 A" 30   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9663

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.