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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData 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 C4H6 (Methylenecyclopropane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.64762 0.22940 0.18163
Rotational Constants from NISThydrocarbon
Calculated rotational constants for C4H6 (Methylenecyclopropane).

Point Group C2v

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 1.332 1 2 1979Har/Lau:619
rCC 1.457 2 5 1979Har/Lau:619 from =C-C
rCC 1.542 5 6 1979Har/Lau:619
rCH 1.088 1 3 1979Har/Lau:619 !assumed, on methyl group
rCH 1.090 5 7 1979Har/Lau:619
aCCC 63.9 5 2 6 1979Har/Lau:619 in triangle
aHCH 114.3 3 1 4 1979Har/Lau:619 on methyl group
aHCH 113.5 7 5 8 1979Har/Lau:619
aCCC 58.05 2 6 5 1979Har/Lau:619 by symmetry
aHCC 122.85 2 1 3 1979Har/Lau:619 by symmetry
aCCC 148.05 1 2 5 1979Har/Lau:619 by symmetry
picture of Methylenecyclopropane

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 3
C=C 1
H-C 6

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6320
C2 0.0000 0.0000 0.3000
H3 0.0000 0.9140 2.2222
H4 0.0000 -0.9140 2.2222
C5 0.0000 0.7710 -0.9363
C6 0.0000 -0.7710 -0.9363
H7 0.9123 1.3059 -1.2003
H8 -0.9123 1.3059 -1.2003
H9 -0.9123 -1.3059 -1.2003
H10 0.9123 -1.3059 -1.2003

Atom - Atom Distances (Å)

  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10

Calculated geometries for C4H6 (Methylenecyclopropane).
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squib reference DOI
1979Har/Lau:619 Harmony, Laurie, Kuczkowski,, Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722 10.1063/1.555605
NISThydrocarbon NIST Hydrocarbon spectral database (  

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