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Geometry for C3H8 (Propane) 1A1 C2V

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

B3LYP/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5998   0.0000 0.5998 0.0000
C2 0.0000 1.2787 -0.2653   1.2787 -0.2653 0.0000
C3 0.0000 -1.2787 -0.2653   -1.2787 -0.2653 0.0000
H4 0.8827 0.0000 1.2519   0.0000 1.2519 0.8827
H5 -0.8827 0.0000 1.2519   0.0000 1.2519 -0.8827
H6 0.0000 2.1798 0.3582   2.1798 0.3582 0.0000
H7 0.0000 -2.1798 0.3582   -2.1798 0.3582 0.0000
H8 0.8874 1.3063 -0.9088   1.3063 -0.9088 0.8874
H9 -0.8874 1.3063 -0.9088   1.3063 -0.9088 -0.8874
H10 -0.8874 -1.3063 -0.9088   -1.3063 -0.9088 -0.8874
H11 0.8874 -1.3063 -0.9088   -1.3063 -0.9088 0.8874
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5439 1.5439 1.0974 1.0974 2.1931 2.1931 2.1840 2.1840 2.1840 2.1840
C2 1.5439 2.5573 2.1716 2.1716 1.0958 3.5142 1.0965 1.0965 2.8078 2.8078
C3 1.5439 2.5573 2.1716 2.1716 3.5142 1.0958 2.8078 2.8078 1.0965 1.0965
H4 1.0974 2.1716 2.1716 1.7653 2.5158 2.5158 2.5249 3.0835 3.0835 2.5249
H5 1.0974 2.1716 2.1716 1.7653 2.5158 2.5158 3.0835 2.5249 2.5249 3.0835
H6 2.1931 1.0958 3.5142 2.5158 2.5158 4.3596 1.7764 1.7764 3.8139 3.8139
H7 2.1931 3.5142 1.0958 2.5158 2.5158 4.3596 3.8139 3.8139 1.7764 1.7764
H8 2.1840 1.0965 2.8078 2.5249 3.0835 1.7764 3.8139 1.7748 3.1584 2.6126
H9 2.1840 1.0965 2.8078 3.0835 2.5249 1.7764 3.8139 1.7748 2.6126 3.1584
H10 2.1840 2.8078 1.0965 3.0835 2.5249 3.8139 1.7764 3.1584 2.6126 1.7748
H11 2.1840 2.8078 1.0965 2.5249 3.0835 3.8139 1.7764 2.6126 3.1584 1.7748
Maximum atom distance is 4.3596Å 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 111.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.236 C1 C2 H8 110.471
C1 C2 H9 110.471 C1 C3 H7 111.236
C1 C3 H10 110.471 C1 C3 H11 110.471
C2 C1 H4 109.449 C2 C1 H5 109.449
C3 C1 H4 109.449 C3 C1 H5 109.449
H4 C1 H5 107.093 H6 C2 H8 108.252
H6 C2 H9 108.252 H7 C3 H10 108.252
H7 C3 H11 108.252 H8 C2 H9 108.055
H10 C3 H11 108.055

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