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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/CEP-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 0.6087   0.0000 0.6087 0.0000
C2 0.0000 1.3026 -0.2691   1.3026 -0.2691 0.0000
C3 0.0000 -1.3026 -0.2691   -1.3026 -0.2691 0.0000
H4 0.8954 0.0000 1.2711   0.0000 1.2711 0.8954
H5 -0.8954 0.0000 1.2711   0.0000 1.2711 -0.8954
H6 0.0000 2.2168 0.3642   2.2168 0.3642 0.0000
H7 0.0000 -2.2168 0.3642   -2.2168 0.3642 0.0000
H8 0.8997 1.3347 -0.9233   1.3347 -0.9233 0.8997
H9 -0.8997 1.3347 -0.9233   1.3347 -0.9233 -0.8997
H10 -0.8997 -1.3347 -0.9233   -1.3347 -0.9233 -0.8997
H11 0.8997 -1.3347 -0.9233   -1.3347 -0.9233 0.8997
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5708 1.5708 1.1138 1.1138 2.2302 2.2302 2.2221 2.2221 2.2221 2.2221
C2 1.5708 2.6053 2.2070 2.2070 1.1121 3.5759 1.1129 1.1129 2.8624 2.8624
C3 1.5708 2.6053 2.2070 2.2070 3.5759 1.1121 2.8624 2.8624 1.1129 1.1129
H4 1.1138 2.2070 2.2070 1.7908 2.5570 2.5570 2.5684 3.1336 3.1336 2.5684
H5 1.1138 2.2070 2.2070 1.7908 2.5570 2.5570 3.1336 2.5684 2.5684 3.1336
H6 2.2302 1.1121 3.5759 2.5570 2.5570 4.4335 1.8015 1.8015 3.8833 3.8833
H7 2.2302 3.5759 1.1121 2.5570 2.5570 4.4335 3.8833 3.8833 1.8015 1.8015
H8 2.2221 1.1129 2.8624 2.5684 3.1336 1.8015 3.8833 1.7994 3.2193 2.6694
H9 2.2221 1.1129 2.8624 3.1336 2.5684 1.8015 3.8833 1.7994 2.6694 3.2193
H10 2.2221 2.8624 1.1129 3.1336 2.5684 3.8833 1.8015 3.2193 2.6694 1.7994
H11 2.2221 2.8624 1.1129 2.5684 3.1336 3.8833 1.8015 2.6694 3.2193 1.7994
Maximum atom distance is 4.4335Å 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 112.052
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.309 C1 C2 H8 110.633
C1 C2 H9 110.633 C1 C3 H7 111.309
C1 C3 H10 110.633 C1 C3 H11 110.633
C2 C1 H4 109.412 C2 C1 H5 109.412
C3 C1 H4 109.412 C3 C1 H5 109.412
H4 C1 H5 107.012 H6 C2 H8 108.126
H6 C2 H9 108.126 H7 C3 H10 108.126
H7 C3 H11 108.126 H8 C2 H9 107.892
H10 C3 H11 107.892

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