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
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 C3H6 (Cyclopropane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.67024 0.67024 0.41770
Rotational Constants from NISThydrocarbon
Calculated rotational constants for C3H6 (Cyclopropane).

Point Group D3h

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 1.501 1 2 1998Kuc re values
rCH 1.083 1 4 1998Kuc re value
aHCH 114.5 4 1 7 1998Kuc re value
aCCC 60 1 2 3 1998Kuc b ysymmetry
aHCC 117.9 1 2 5 1998Kuc by symmetry
picture of Cyclopropane

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 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.8666 0.0000
C2 0.7505 -0.4333 0.0000
C3 -0.7505 -0.4333 0.0000
H4 0.0000 1.4525 0.9108
H5 1.2579 -0.7262 0.9108
H6 -1.2579 -0.7262 0.9108
H7 0.0000 1.4525 -0.9108
H8 1.2579 -0.7262 -0.9108
H9 -1.2579 -0.7262 -0.9108

Atom - Atom Distances (Å)

  C1 C2 C3 H4 H5 H6 H7 H8 H9

Calculated geometries for C3H6 (Cyclopropane).
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squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  
NISThydrocarbon NIST Hydrocarbon spectral database (  

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