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 C3H8 (Propane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.97425 0.28173 0.24881
Rotational Constants from 1960Lide:1514
Calculated rotational constants for C3H8 (Propane).

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 1.526 1 2 1976Hellwege(II/7)
rCH 1.096 1 4 1976Hellwege(II/7) center C
rCH 1.089 2 6 1976Hellwege(II/7)
rCH 1.094 2 8 1976Hellwege(II/7)
aCCC 112.4 2 1 3 1976Hellwege(II/7)
aHCH 106.1 4 1 5 1976Hellwege(II/7) center C
aHCH 107.3 6 2 8 1976Hellwege(II/7)
aHCH 108.1 8 2 9 1976Hellwege(II/7)
aHCC 111.8 1 2 6 1976Hellwege(II/7) to the end
aHCC 110.6 1 2 8 1976Hellwege(II/7) to the end
aHCC 109.54 2 1 4 1976Hellwege(II/7) by symmetry
picture of Propane

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5863 -0.0000
C2 -1.2681 -0.2626 0.0000
C3 1.2681 -0.2626 -0.0000
H4 0.0000 1.2449 0.8760
H5 -0.0003 1.2453 -0.8758
H6 -2.1576 0.3742 0.0000
H7 2.1576 0.3743 -0.0000
H8 -1.3271 -0.9014 0.8800
H9 -1.3271 -0.9014 -0.8800
H10 1.3271 -0.9014 -0.8800
H11 1.3272 -0.9014 0.8800

Atom - Atom Distances (Å)

  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11

Calculated geometries for C3H8 (Propane).
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squib reference DOI
1960Lide:1514 DR Lide "MICROWAVE SPECTRUM, STRUCTURE, AND DIPOLE MOMENT OF PROPANE" J. Chem. Phys. 33(5) 1514-1518, 1960 10.1063/1.1731434
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.  

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