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Geometry for C3H8 (Propane) 1A1 C2V

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

MP2=FULL/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6010   0.0000 0.6010 0.0000
C2 0.0000 1.2948 -0.2675   1.2948 -0.2675 0.0000
C3 0.0000 -1.2948 -0.2675   -1.2948 -0.2675 0.0000
H4 0.8902 0.0000 1.2579   0.0000 1.2579 0.8902
H5 -0.8902 0.0000 1.2579   0.0000 1.2579 -0.8902
H6 0.0000 2.1941 0.3717   2.1941 0.3717 0.0000
H7 0.0000 -2.1941 0.3717   -2.1941 0.3717 0.0000
H8 0.8933 1.3307 -0.9139   1.3307 -0.9139 0.8933
H9 -0.8933 1.3307 -0.9139   1.3307 -0.9139 -0.8933
H10 -0.8933 -1.3307 -0.9139   -1.3307 -0.9139 -0.8933
H11 0.8933 -1.3307 -0.9139   -1.3307 -0.9139 0.8933
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5591 1.5591 1.1063 1.1063 2.2061 2.2061 2.2054 2.2054 2.2054 2.2054
C2 1.5591 2.5897 2.1900 2.1900 1.1033 3.5470 1.1033 1.1033 2.8477 2.8477
C3 1.5591 2.5897 2.1900 2.1900 3.5470 1.1033 2.8477 2.8477 1.1033 1.1033
H4 1.1063 2.1900 2.1900 1.7804 2.5283 2.5283 2.5471 3.1094 3.1094 2.5471
H5 1.1063 2.1900 2.1900 1.7804 2.5283 2.5283 3.1094 2.5471 2.5471 3.1094
H6 2.2061 1.1033 3.5470 2.5283 2.5283 4.3883 1.7878 1.7878 3.8569 3.8569
H7 2.2061 3.5470 1.1033 2.5283 2.5283 4.3883 3.8569 3.8569 1.7878 1.7878
H8 2.2054 1.1033 2.8477 2.5471 3.1094 1.7878 3.8569 1.7866 3.2055 2.6615
H9 2.2054 1.1033 2.8477 3.1094 2.5471 1.7878 3.8569 1.7866 2.6615 3.2055
H10 2.2054 2.8477 1.1033 3.1094 2.5471 3.8569 1.7878 3.2055 2.6615 1.7866
H11 2.2054 2.8477 1.1033 2.5471 3.1094 3.8569 1.7878 2.6615 3.2055 1.7866
Maximum atom distance is 4.3883Å 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 112.299
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.748 C1 C2 H8 110.695
C1 C2 H9 110.695 C1 C3 H7 110.748
C1 C3 H10 110.695 C1 C3 H11 110.695
C2 C1 H4 109.315 C2 C1 H5 109.315
C3 C1 H4 109.315 C3 C1 H5 109.315
H4 C1 H5 107.146 H6 C2 H8 108.234
H6 C2 H9 108.234 H7 C3 H10 108.234
H7 C3 H11 108.234 H8 C2 H9 108.136
H10 C3 H11 108.136

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