National Institute of Standards and Technology
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
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 C5H10 (2-Pentene, (Z)-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.36651 0.08677 0.07910
Rotational Constants from NISThydrocarbon
Calculated rotational constants for C5H10 (2-Pentene, (Z)-).

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
rCC 1.490 8 14 1987Kuchitsu(II/15) end C to C=
rCC 1.338 12 14 1987Kuchitsu(II/15)
rCC 1.561 1 5 1987Kuchitsu(II/15) end away from =
rCH 1.092 1 2 1987Kuchitsu(II/15) methyl groups
rCH 1.058 12 13 1987Kuchitsu(II/15) C has =
aCCC 127.4 8 14 12 1987Kuchitsu(II/15) from end
aCCC 112.4 1 5 12 1987Kuchitsu(II/15)
aHCC 124 12 14 15 1987Kuchitsu(II/15)
aHCC 114.2 2 1 5 1987Kuchitsu(II/15)
picture of 2-Pentene, (Z)-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 3
C=C 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C5H10 (2-Pentene, (Z)-).
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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.  
NISThydrocarbon NIST Hydrocarbon spectral database (  

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