National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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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
A B C
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)-).
References
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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 (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)  

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