National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C6H10 (cyclohexene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.15808 0.15159 0.08547
Rotational Constants from NISThydrocarbon
Calculated rotational constants for C6H10 (cyclohexene).

Point Group C2

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.340 1 2 1976 Hellwege (II/7)
rCC 1.510 2 3 1976 Hellwege (II/7)
rCC 1.530 4 6 1976 Hellwege (II/7)
rCC 1.530 5 6 1976 Hellwege (II/7)
rCH 1.090 2 8 1976 Hellwege (II/7)
rCH 1.100 3 9 1976 Hellwege (II/7)
aCCC 123.3 1 2 3 1976 Hellwege (II/7)
aCCC 111.6 1 4 6 1976 Hellwege (II/7)
aCCC 110.3 4 6 5 1976 Hellwege (II/7)
aHCC 119.5 1 2 8 1976 Hellwege (II/7)
aHCC 109.9 3 5 15 1976 Hellwege (II/7)
aHCH 105.5 9 3 11 1976 Hellwege (II/7)
aHCH 106.9 13 5 15 1976 Hellwege (II/7)
picture of cyclohexene

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 1
C-C 5
H-C 10

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C6H10 (cyclohexene).
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