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: B3PW91/STO-3G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 20 7 allene propyne 13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 37 51 1,2-Butadiene 1,3-Butadiene -14
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 28 51 1,2-Butadiene 1,3-Butadiene -23
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 5 -3 1,2-Butadiene 1-Butyne 8
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 39 17 1,2-Butadiene 2-Butyne 22
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -30 49 Cyclobutene 1,3-Butadiene -79
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -39 49 Cyclobutene 1,3-Butadiene -88
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 48 82 1-Methylcyclopropene 1,2-Butadiene -34
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -49 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C3H6O sketch of Oxetane sketch of Propanal 10 110 Oxetane Propanal -100
C3H6O sketch of Oxetane sketch of Propanal 10 110 Oxetane Propanal -100
C4H8 sketch of cyclobutane sketch of 1-Butene -65 33 cyclobutane 1-Butene -98
C4H8 sketch of cyclobutane sketch of 1-Butene -65 33 cyclobutane 1-Butene -98
C4H8 sketch of cyclobutane sketch of 1-Butene -65 33 cyclobutane 1-Butene -98
C4H8 sketch of cyclobutane sketch of 1-Butene -65 33 cyclobutane 1-Butene -98
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 110 -29 2-Propenoic acid β–Propiolactone 139
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 18 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 22
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -34 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -52 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 12
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 28 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -24
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 73 -29 Butanal Furan, tetrahydro- 102
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- -8 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -37
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 14 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 9
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 4