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 C4H2N2 (Fumaronitrile)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3062 12 Ag 3050  
2 Ag 1817 -413 Ag 2230  
3 Ag 1510 -100 Ag 1610  
4 Ag 1220 -75 Ag 1295  
5 Ag 900 -100 Ag 1000  
6 Ag 456 -78 Ag 534  
7 Ag 211 -50 Ag 261  
8 Au 929 -11 Au 940 numbering change from ref
9 Au 468 -77 Au 545 numbering change from ref
10 Au 107   Au   numbering change from ref
11 Bg 752 -93 Bg 845 numbering change from ref
12 Bg 306 -77 Bg 383 numbering change from ref
13 Bu 3056 6 Bu 3050  
14 Bu 1819 -424 Bu 2243  
15 Bu 1190 -69 Bu 1259  
16 Bu 865 -135 Bu 1000  
17 Bu 448 -86 Bu 534  
18 Bu 113 -35 Bu 148  
The calculated vibrational frequencies were scaled by 0.8719

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.