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)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3070 20 Ag 3050  
2 Ag 2075 -155 Ag 2230  
3 Ag 1551 -59 Ag 1610  
4 Ag 1225 -70 Ag 1295  
5 Ag 926 -74 Ag 1000  
6 Ag 481 -53 Ag 534  
7 Ag 226 -35 Ag 261  
8 Au 916 -24 Au 940 numbering change from ref
9 Au 491 -54 Au 545 numbering change from ref
10 Au 109   Au   numbering change from ref
11 Bg 779 -66 Bg 845 numbering change from ref
12 Bg 328 -55 Bg 383 numbering change from ref
13 Bu 3064 14 Bu 3050  
14 Bu 2093 -150 Bu 2243  
15 Bu 1194 -65 Bu 1259  
16 Bu 916 -84 Bu 1000  
17 Bu 479 -55 Bu 534  
18 Bu 119 -29 Bu 148  
The calculated vibrational frequencies were scaled by 0.8924

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.