National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 CH2CCHCH3 (1,2-Butadiene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.12945 0.14014 0.13103
Rotational Constants from 1957Lid/Man:874
Calculated rotational constants for CH2CCHCH3 (1,2-Butadiene).

Point Group Cs

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 1.314 1 2 1992Kuchitsu(II/21) from end
rCC 1.301 2 3 1992Kuchitsu(II/21)
rCC 1.515 3 4 1992Kuchitsu(II/21)
aCCC 179.5 1 3 2 1992Kuchitsu(II/21)
aCCC 124 2 3 4 1992Kuchitsu(II/21)
picture of 1,2-Butadiene

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 1
C=C 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for CH2CCHCH3 (1,2-Butadiene).
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squib reference DOI
1957Lid/Man:874 Lide, D.; Mann, D.E. "Microwave Spectra of Molecules Exhibiting Internal Rotation. II. Methylallene." Journal of Chemical Physics. 27, 874-877 (1957) 10.1063/1.1743868
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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