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
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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 CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for CH2CHCH2CH2Cl (1-Butene, 4-chloro-).

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 1.339 2 4 1992Kuchitsu(II/21)
rCC 1.508 2 6 1992Kuchitsu(II/21) next to =
rCC 1.528 6 9 1992Kuchitsu(II/21) !assumed
rCCl 1.794 9 12 1992Kuchitsu(II/21)
rCH 1.102 1 4 1992Kuchitsu(II/21)
aCCC 123.9 4 2 6 1992Kuchitsu(II/21)
aCCC 112 2 6 9 1992Kuchitsu(II/21)
aCCCl 111.5 6 9 12 1992Kuchitsu(II/21)
aHCC 121.5 1 4 2 1992Kuchitsu(II/21) towards end
aHCC 121 2 4 3 1992Kuchitsu(II/21) towards end
aHCC 119 4 2 10 1992Kuchitsu(II/21) from end
aHCC 109.3 6 9 7 1992Kuchitsu(II/21)
aHCC 110.2 5 6 9 1992Kuchitsu(II/21)
aHCC 111.5 6 2 10 1992Kuchitsu(II/21)
aHCCl 106.5 7 9 12 1992Kuchitsu(II/21)
dCCCC 123.1 4 2 6 9 1992Kuchitsu(II/21)
dCCCCl 180 2 6 9 12 1992Kuchitsu(II/21) !assumed
picture of 1-Butene, 4-chloro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
C-C 2
C=C 1
C-Cl 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for CH2CHCH2CH2Cl (1-Butene, 4-chloro-).
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squib reference DOI
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  

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