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Geometry for C3H8 (Propane) 1A1 C2V

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

HSEh1PBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5854   0.0000 0.5854 0.0000
C2 0.0000 1.2693 -0.2589   1.2693 -0.2589 0.0000
C3 0.0000 -1.2693 -0.2589   -1.2693 -0.2589 0.0000
H4 0.8767 0.0000 1.2457   0.0000 1.2457 0.8767
H5 -0.8767 0.0000 1.2457   0.0000 1.2457 -0.8767
H6 0.0000 2.1700 0.3638   2.1700 0.3638 0.0000
H7 0.0000 -2.1700 0.3638   -2.1700 0.3638 0.0000
H8 0.8836 1.3120 -0.9062   1.3120 -0.9062 0.8836
H9 -0.8836 1.3120 -0.9062   1.3120 -0.9062 -0.8836
H10 -0.8836 -1.3120 -0.9062   -1.3120 -0.9062 -0.8836
H11 0.8836 -1.3120 -0.9062   -1.3120 -0.9062 0.8836
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5244 1.5244 1.0976 1.0976 2.1812 2.1812 2.1741 2.1741 2.1741 2.1741
C2 1.5244 2.5386 2.1549 2.1549 1.0949 3.4952 1.0962 1.0962 2.8041 2.8041
C3 1.5244 2.5386 2.1549 2.1549 3.4952 1.0949 2.8041 2.8041 1.0962 1.0962
H4 1.0976 2.1549 2.1549 1.7535 2.5010 2.5010 2.5203 3.0742 3.0742 2.5203
H5 1.0976 2.1549 2.1549 1.7535 2.5010 2.5010 3.0742 2.5203 2.5203 3.0742
H6 2.1812 1.0949 3.4952 2.5010 2.5010 4.3399 1.7691 1.7691 3.8102 3.8102
H7 2.1812 3.4952 1.0949 2.5010 2.5010 4.3399 3.8102 3.8102 1.7691 1.7691
H8 2.1741 1.0962 2.8041 2.5203 3.0742 1.7691 3.8102 1.7671 3.1636 2.6241
H9 2.1741 1.0962 2.8041 3.0742 2.5203 1.7691 3.8102 1.7671 2.6241 3.1636
H10 2.1741 2.8041 1.0962 3.0742 2.5203 3.8102 1.7691 3.1636 2.6241 1.7671
H11 2.1741 2.8041 1.0962 2.5203 3.0742 3.8102 1.7691 2.6241 3.1636 1.7671
Maximum atom distance is 4.3399Å 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 112.744
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.714 C1 C2 H8 111.070
C1 C2 H9 111.070 C1 C3 H7 111.714
C1 C3 H10 111.070 C1 C3 H11 111.070
C2 C1 H4 109.461 C2 C1 H5 109.461
C3 C1 H4 109.461 C3 C1 H5 109.461
H4 C1 H5 106.033 H6 C2 H8 107.684
H6 C2 H9 107.684 H7 C3 H10 107.684
H7 C3 H11 107.684 H8 C2 H9 107.424
H10 C3 H11 107.424

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