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Geometry for C3H8 (Propane) 1A1 C2V

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

mPW1PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5821   0.0000 0.5821 0.0000
C2 0.0000 1.2702 -0.2578   1.2702 -0.2578 0.0000
C3 0.0000 -1.2702 -0.2578   -1.2702 -0.2578 0.0000
H4 0.8796 0.0000 1.2475   0.0000 1.2475 0.8796
H5 -0.8796 0.0000 1.2475   0.0000 1.2475 -0.8796
H6 0.0000 2.1731 0.3704   2.1731 0.3704 0.0000
H7 0.0000 -2.1731 0.3704   -2.1731 0.3704 0.0000
H8 0.8871 1.3178 -0.9088   1.3178 -0.9088 0.8871
H9 -0.8871 1.3178 -0.9088   1.3178 -0.9088 -0.8871
H10 -0.8871 -1.3178 -0.9088   -1.3178 -0.9088 -0.8871
H11 0.8871 -1.3178 -0.9088   -1.3178 -0.9088 0.8871
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5227 1.5227 1.1029 1.1029 2.1834 2.1834 2.1786 2.1786 2.1786 2.1786
C2 1.5227 2.5404 2.1571 2.1571 1.0999 3.5001 1.1014 1.1014 2.8122 2.8122
C3 1.5227 2.5404 2.1571 2.1571 3.5001 1.0999 2.8122 2.8122 1.1014 1.1014
H4 1.1029 2.1571 2.1571 1.7591 2.5031 2.5031 2.5271 3.0834 3.0834 2.5271
H5 1.1029 2.1571 2.1571 1.7591 2.5031 2.5031 3.0834 2.5271 2.5271 3.0834
H6 2.1834 1.0999 3.5001 2.5031 2.5031 4.3462 1.7762 1.7762 3.8223 3.8223
H7 2.1834 3.5001 1.0999 2.5031 2.5031 4.3462 3.8223 3.8223 1.7762 1.7762
H8 2.1786 1.1014 2.8122 2.5271 3.0834 1.7762 3.8223 1.7742 3.1772 2.6356
H9 2.1786 1.1014 2.8122 3.0834 2.5271 1.7762 3.8223 1.7742 2.6356 3.1772
H10 2.1786 2.8122 1.1014 3.0834 2.5271 3.8223 1.7762 3.1772 2.6356 1.7742
H11 2.1786 2.8122 1.1014 2.5271 3.0834 3.8223 1.7762 2.6356 3.1772 1.7742
Maximum atom distance is 4.3462Å 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 113.058
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.701 C1 C2 H8 111.226
C1 C2 H9 111.226 C1 C3 H7 111.701
C1 C3 H10 111.226 C1 C3 H11 111.226
C2 C1 H4 109.436 C2 C1 H5 109.436
C3 C1 H4 109.436 C3 C1 H5 109.436
H4 C1 H5 105.779 H6 C2 H8 107.584
H6 C2 H9 107.584 H7 C3 H10 107.584
H7 C3 H11 107.584 H8 C2 H9 107.307
H10 C3 H11 107.307

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