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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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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 C6H8 (Bicyclo[3.1.0]hex-2-ene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for C6H8 (Bicyclo[3.1.0]hex-2-ene).

Point Group C1

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
rCH 1.089 4 11 1987Kuchitsu(II/15) assumed
rCH 1.082 3 10 1987Kuchitsu(II/15) assumed
rCH 1.078 6 14 1987Kuchitsu(II/15) assumed
rCH 1.091 2 8 1987Kuchitsu(II/15) assumed
rCC 1.521 1 3 1987Kuchitsu(II/15)
rCC 1.494 3 6 1987Kuchitsu(II/15)
rCC 1.482 1 4 1987Kuchitsu(II/15)
rCC 1.522 3 4 1987Kuchitsu(II/15)
rCC 1.529 1 2 1987Kuchitsu(II/15)
rCC 1.530 2 5 1987Kuchitsu(II/15)
rCC 1.338 5 6 1987Kuchitsu(II/15)
aHCC 128.9 5 6 14 1987Kuchitsu(II/15) assumed
aHCH 116.7 11 4 12 1987Kuchitsu(II/15) assumed
aCCC 112 3 6 5 1987Kuchitsu(II/15)
aCCC 111.5 2 5 6 1987Kuchitsu(II/15)
aHCC 121.4 6 3 10 1987Kuchitsu(II/15)
aHCC 118.5 2 1 7 1987Kuchitsu(II/15)
picture of Bicyclo[3.1.0]hex-2-ene

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 6
C=C 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C6H8 (Bicyclo[3.1.0]hex-2-ene).
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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