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/LANL2DZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 33 7 allene propyne 26
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 52 51 1,2-Butadiene 1,3-Butadiene 1
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 42 51 1,2-Butadiene 1,3-Butadiene -9
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 24 -3 1,2-Butadiene 1-Butyne 27
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 41 17 1,2-Butadiene 2-Butyne 24
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 76 49 Cyclobutene 1,3-Butadiene 27
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 66 49 Cyclobutene 1,3-Butadiene 17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 108 82 1-Methylcyclopropene 1,2-Butadiene 26
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -51 -42 Methylenecyclopropane 1-Methylcyclopropene -10
C3H6O sketch of Oxetane sketch of Propanal 133 110 Oxetane Propanal 22
C3H6O sketch of Oxetane sketch of Propanal 133 110 Oxetane Propanal 22
C4H8 sketch of cyclobutane sketch of 1-Butene 44 33 cyclobutane 1-Butene 11
C4H8 sketch of cyclobutane sketch of 1-Butene 44 33 cyclobutane 1-Butene 11
C4H8 sketch of cyclobutane sketch of 1-Butene 44 33 cyclobutane 1-Butene 11
C4H8 sketch of cyclobutane sketch of 1-Butene 44 33 cyclobutane 1-Butene 11
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -66 -29 2-Propenoic acid β–Propiolactone -37
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -9 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -25 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -0
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -63 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 52 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -45 -29 Butanal Furan, tetrahydro- -15
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 48 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 19
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 4 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -1
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 5 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 3