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Geometry for C3H8 (Propane) 1A1 C2V

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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5877   0.0000 0.5877 0.0000
C2 0.0000 1.2776 -0.2601   1.2776 -0.2601 0.0000
C3 0.0000 -1.2776 -0.2601   -1.2776 -0.2601 0.0000
H4 0.8835 0.0000 1.2540   0.0000 1.2540 0.8835
H5 -0.8835 0.0000 1.2540   0.0000 1.2540 -0.8835
H6 0.0000 2.1846 0.3689   2.1846 0.3689 0.0000
H7 0.0000 -2.1846 0.3689   -2.1846 0.3689 0.0000
H8 0.8904 1.3218 -0.9129   1.3218 -0.9129 0.8904
H9 -0.8904 1.3218 -0.9129   1.3218 -0.9129 -0.8904
H10 -0.8904 -1.3218 -0.9129   -1.3218 -0.9129 -0.8904
H11 0.8904 -1.3218 -0.9129   -1.3218 -0.9129 0.8904
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5333 1.5333 1.1066 1.1066 2.1955 2.1955 2.1890 2.1890 2.1890 2.1890
C2 1.5333 2.5551 2.1691 2.1691 1.1038 3.5188 1.1049 1.1049 2.8241 2.8241
C3 1.5333 2.5551 2.1691 2.1691 3.5188 1.1038 2.8241 2.8241 1.1049 1.1049
H4 1.1066 2.1691 2.1691 1.7670 2.5172 2.5172 2.5382 3.0966 3.0966 2.5382
H5 1.1066 2.1691 2.1691 1.7670 2.5172 2.5172 3.0966 2.5382 2.5382 3.0966
H6 2.1955 1.1038 3.5188 2.5172 2.5172 4.3692 1.7833 1.7833 3.8380 3.8380
H7 2.1955 3.5188 1.1038 2.5172 2.5172 4.3692 3.8380 3.8380 1.7833 1.7833
H8 2.1890 1.1049 2.8241 2.5382 3.0966 1.7833 3.8380 1.7808 3.1874 2.6435
H9 2.1890 1.1049 2.8241 3.0966 2.5382 1.7833 3.8380 1.7808 2.6435 3.1874
H10 2.1890 2.8241 1.1049 3.0966 2.5382 3.8380 1.7833 3.1874 2.6435 1.7808
H11 2.1890 2.8241 1.1049 2.5382 3.0966 3.8380 1.7833 2.6435 3.1874 1.7808
Maximum atom distance is 4.3692Å 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 112.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.692 C1 C2 H8 111.101
C1 C2 H9 111.101 C1 C3 H7 111.692
C1 C3 H10 111.101 C1 C3 H11 111.101
C2 C1 H4 109.446 C2 C1 H5 109.446
C3 C1 H4 109.446 C3 C1 H5 109.446
H4 C1 H5 105.960 H6 C2 H8 107.686
H6 C2 H9 107.686 H7 C3 H10 107.686
H7 C3 H11 107.686 H8 C2 H9 107.379
H10 C3 H11 107.379

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