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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C3H4 (cyclopropene)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
1.00273 0.72803 0.46018
Rotational Constants from 1975Sti/Lau:1890
Calculated rotational constants for C3H4 (cyclopropene).

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 1.509 1 2 1975Sti/Lau:1890
rCC 1.296 2 3 1975Sti/Lau:1890
rCH 1.072 2 4 1975Sti/Lau:1890 ethylenic
rCH 1.088 1 6 1975Sti/Lau:1890 methylenic
aCCC 50.84 2 1 3 1975Sti/Lau:1890
aHCC 149.85 2 3 5 1975Sti/Lau:1890
aHCH 114.57 6 1 7 1975Sti/Lau:1890
aCCC 64.58 1 2 3 1975Sti/Lau:1890 by symmetry
aHCC 145.57 1 3 5 1975Sti/Lau:1890 by symmetry
aHCC 119.22 2 1 6 1975Sti/Lau:1890 by symmetry
picture of cyclopropene

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C=C 1
H-C 4

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.8628
C2 0.0000 0.6476 -0.5001
C3 0.0000 -0.6476 -0.5001
H4 0.0000 1.5745 -1.0386
H5 0.0000 -1.5745 -1.0386
H6 0.9154 0.0000 1.4509
H7 -0.9154 0.0000 1.4509

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50901.50902.46882.46881.08801.0880
C21.50901.29521.07202.28652.25032.2503
C31.50901.29522.28651.07202.25032.2503
H42.46881.07202.28653.14913.08463.0846
H52.46882.28651.07203.14913.08463.0846
H61.08802.25032.25033.08463.08461.8308
H71.08802.25032.25033.08463.08461.8308

Calculated geometries for C3H4 (cyclopropene).


References
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squib reference DOI
1975Sti/Lau:1890 Stigliani, Laurie, Li, Microwave spectrum and structure of cyclopropene, J. of Chem. Phys, Vol. 62, #5, pgs. 1890-1892 10.1063/1.430674

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