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: BLYP/6-311G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -14
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 23 51 1,2-Butadiene 1,3-Butadiene -29
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -24 -3 1,2-Butadiene 1-Butyne -21
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 7 17 1,2-Butadiene 2-Butyne -10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 70 49 Cyclobutene 1,3-Butadiene 21
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 55 49 Cyclobutene 1,3-Butadiene 5
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 96 82 1-Methylcyclopropene 1,2-Butadiene 14
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -45 -42 Methylenecyclopropane 1-Methylcyclopropene -3
C3H6O sketch of Oxetane sketch of Propanal 129 110 Oxetane Propanal 19
C3H6O sketch of Oxetane sketch of Propanal 129 110 Oxetane Propanal 19
C4H8 sketch of cyclobutane sketch of 1-Butene 43 33 cyclobutane 1-Butene 10
C4H8 sketch of cyclobutane sketch of 1-Butene 43 33 cyclobutane 1-Butene 10
C4H8 sketch of cyclobutane sketch of 1-Butene 43 33 cyclobutane 1-Butene 10
C4H8 sketch of cyclobutane sketch of 1-Butene 43 33 cyclobutane 1-Butene 10
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -33 -29 2-Propenoic acid β–Propiolactone -5
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -0 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -38 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -13
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -56 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 8
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 35 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -17
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -54 -29 Butanal Furan, tetrahydro- -25
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 11 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 6
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 42 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 13
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1