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
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 CH2CHCH2CH3 (1-Butene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.51044 0.18596 0.14354
Rotational Constants from NISThydrocarbon
Calculated rotational constants for CH2CHCH2CH3 (1-Butene).

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 1.342 3 4 1976Hellwege(II/7)
rCC 1.493 2 3 1976Hellwege(II/7) closest to =
rCC 1.536 1 2 1976Hellwege(II/7) farthest from =
rCH 1.090 3 5 1976Hellwege(II/7) !assumed for vinyl
rCH 1.095 1 6 1976Hellwege(II/7) !assumed for ethyl
aCCC 125.4 2 3 4 1976Hellwege(II/7)
aCCC 112.1 1 2 3 1976Hellwege(II/7)
aHCC 117.1 2 3 5 1976Hellwege(II/7) middle C has =
aHCC 110.3 2 1 6 1976Hellwege(II/7) from end
aHCH 105.7 9 2 10 1976Hellwege(II/7)
dCCCC 119.9 1 2 3 4 1976Hellwege(II/7)
picture of 1-Butene

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 2
C=C 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for CH2CHCH2CH3 (1-Butene).
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
NISThydrocarbon NIST Hydrocarbon spectral database (  

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