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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/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5898   0.0000 0.5898 0.0000
C2 0.0000 1.2645 -0.2602   1.2645 -0.2602 0.0000
C3 0.0000 -1.2645 -0.2602   -1.2645 -0.2602 0.0000
H4 0.8760 0.0000 1.2425   0.0000 1.2425 0.8760
H5 -0.8760 0.0000 1.2425   0.0000 1.2425 -0.8760
H6 0.0000 2.1646 0.3554   2.1646 0.3554 0.0000
H7 0.0000 -2.1646 0.3554   -2.1646 0.3554 0.0000
H8 0.8815 1.2973 -0.9030   1.2973 -0.9030 0.8815
H9 -0.8815 1.2973 -0.9030   1.2973 -0.9030 -0.8815
H10 -0.8815 -1.2973 -0.9030   -1.2973 -0.9030 -0.8815
H11 0.8815 -1.2973 -0.9030   -1.2973 -0.9030 0.8815
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5237 1.5237 1.0924 1.0924 2.1773 2.1773 2.1653 2.1653 2.1653 2.1653
C2 1.5237 2.5291 2.1505 2.1505 1.0905 3.4840 1.0915 1.0915 2.7845 2.7845
C3 1.5237 2.5291 2.1505 2.1505 3.4840 1.0905 2.7845 2.7845 1.0915 1.0915
H4 1.0924 2.1505 2.1505 1.7520 2.4980 2.4980 2.5073 3.0619 3.0619 2.5073
H5 1.0924 2.1505 2.1505 1.7520 2.4980 2.4980 3.0619 2.5073 2.5073 3.0619
H6 2.1773 1.0905 3.4840 2.4980 2.4980 4.3292 1.7643 1.7643 3.7876 3.7876
H7 2.1773 3.4840 1.0905 2.4980 2.4980 4.3292 3.7876 3.7876 1.7643 1.7643
H8 2.1653 1.0915 2.7845 2.5073 3.0619 1.7643 3.7876 1.7630 3.1369 2.5946
H9 2.1653 1.0915 2.7845 3.0619 2.5073 1.7643 3.7876 1.7630 2.5946 3.1369
H10 2.1653 2.7845 1.0915 3.0619 2.5073 3.7876 1.7643 3.1369 2.5946 1.7630
H11 2.1653 2.7845 1.0915 2.5073 3.0619 3.7876 1.7643 2.5946 3.1369 1.7630
Maximum atom distance is 4.3292Å 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 112.183
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.724 C1 C2 H8 110.701
C1 C2 H9 110.701 C1 C3 H7 111.724
C1 C3 H10 110.701 C1 C3 H11 110.701
C2 C1 H4 109.470 C2 C1 H5 109.470
C3 C1 H4 109.470 C3 C1 H5 109.470
H4 C1 H5 106.620 H6 C2 H8 107.920
H6 C2 H9 107.920 H7 C3 H10 107.920
H7 C3 H11 107.920 H8 C2 H9 107.725
H10 C3 H11 107.725

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