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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
A B C
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
C11.52601.52601.09601.09602.16802.16802.17922.17922.17922.1792
C21.52602.53622.15602.15601.09403.48441.08901.08902.81382.8138
C31.52602.53622.15602.15633.48441.09402.81382.81381.08901.0890
H41.09602.15602.15601.75182.48612.48612.52353.07433.07432.5235
H51.09602.15602.15631.75182.48592.48643.07432.52372.52403.0746
H62.16801.09403.48442.48612.48594.31521.75821.75823.81383.8138
H72.16803.48441.09402.48612.48644.31523.81383.81381.75821.7582
H82.17921.08902.81382.52353.07431.75823.81381.76003.18472.6543
H92.17921.08902.81383.07432.52371.75823.81381.76002.65433.1847
H102.17922.81381.08903.07432.52403.81381.75823.18472.65431.7600
H112.17922.81381.08902.52353.07463.81381.75822.65433.18471.7600

Calculated geometries for C3H8 (Propane).


References
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squib reference DOI
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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