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.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/3-21G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 37 7 allene propyne 30
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 72 49 Cyclobutene 1,3-Butadiene 22
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 63 49 Cyclobutene 1,3-Butadiene 14
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 117 82 1-Methylcyclopropene 1,2-Butadiene 35
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -55 -42 Methylenecyclopropane 1-Methylcyclopropene -13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 44 51 1,2-Butadiene 1,3-Butadiene -8
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 35 51 1,2-Butadiene 1,3-Butadiene -16
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 29 -3 1,2-Butadiene 1-Butyne 33
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 47 17 1,2-Butadiene 2-Butyne 30
C3H6O sketch of Oxetane sketch of Propanal 135 110 Oxetane Propanal 25
C3H6O sketch of Oxetane sketch of Propanal 136 110 Oxetane Propanal 25
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 3 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 0