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Geometry for C3H8 (Propane) 1A1 C2V

1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N

B3PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5847   0.5847 0.0000 0.0000
C2 0.0000 1.2727 -0.2590   -0.2590 0.0000 1.2727
C3 0.0000 -1.2727 -0.2590   -0.2590 0.0000 -1.2727
H4 0.8763 0.0000 1.2456   1.2456 0.8763 0.0000
H5 -0.8763 0.0000 1.2456   1.2456 -0.8763 0.0000
H6 0.0000 2.1714 0.3664   0.3664 0.0000 2.1714
H7 0.0000 -2.1714 0.3664   0.3664 0.0000 -2.1714
H8 0.8833 1.3178 -0.9061   -0.9061 0.8833 1.3178
H9 -0.8833 1.3178 -0.9061   -0.9061 -0.8833 1.3178
H10 -0.8833 -1.3178 -0.9061   -0.9061 -0.8833 -1.3178
H11 0.8833 -1.3178 -0.9061   -0.9061 0.8833 -1.3178
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5270 1.5270 1.0976 1.0976 2.1824 2.1824 2.1770 2.1770 2.1770 2.1770
C2 1.5270 2.5455 2.1567 2.1567 1.0948 3.5005 1.0959 1.0959 2.8125 2.8125
C3 1.5270 2.5455 2.1567 2.1567 3.5005 1.0948 2.8125 2.8125 1.0959 1.0959
H4 1.0976 2.1567 2.1567 1.7525 2.5012 2.5012 2.5232 3.0761 3.0761 2.5232
H5 1.0976 2.1567 2.1567 1.7525 2.5012 2.5012 3.0761 2.5232 2.5232 3.0761
H6 2.1824 1.0948 3.5005 2.5012 2.5012 4.3429 1.7686 1.7686 3.8176 3.8176
H7 2.1824 3.5005 1.0948 2.5012 2.5012 4.3429 3.8176 3.8176 1.7686 1.7686
H8 2.1770 1.0959 2.8125 2.5232 3.0761 1.7686 3.8176 1.7667 3.1730 2.6356
H9 2.1770 1.0959 2.8125 3.0761 2.5232 1.7686 3.8176 1.7667 2.6356 3.1730
H10 2.1770 2.8125 1.0959 3.0761 2.5232 3.8176 1.7686 3.1730 2.6356 1.7667
H11 2.1770 2.8125 1.0959 2.5232 3.0761 3.8176 1.7686 2.6356 3.1730 1.7667
Maximum atom distance is 4.3429Å between atoms H6 and H7.
picture of Propane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 112.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.630 C1 C2 H8 111.132
C1 C2 H9 111.132 C1 C3 H7 111.630
C1 C3 H10 111.132 C1 C3 H11 111.132
C2 C1 H4 109.433 C2 C1 H5 109.433
C3 C1 H4 109.433 C3 C1 H5 109.433
H4 C1 H5 105.948 H6 C2 H8 107.667
H6 C2 H9 107.667 H7 C3 H10 107.667
H7 C3 H11 107.667 H8 C2 H9 107.418
H10 C3 H11 107.418

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.