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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-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6024   0.0000 0.6024 0.0000
C2 0.0000 1.2989 -0.2669   1.2989 -0.2669 0.0000
C3 0.0000 -1.2989 -0.2669   -1.2989 -0.2669 0.0000
H4 0.8897 0.0000 1.2594   0.0000 1.2594 0.8897
H5 -0.8897 0.0000 1.2594   0.0000 1.2594 -0.8897
H6 0.0000 2.2042 0.3645   2.2042 0.3645 0.0000
H7 0.0000 -2.2042 0.3645   -2.2042 0.3645 0.0000
H8 0.8940 1.3328 -0.9150   1.3328 -0.9150 0.8940
H9 -0.8940 1.3328 -0.9150   1.3328 -0.9150 -0.8940
H10 -0.8940 -1.3328 -0.9150   -1.3328 -0.9150 -0.8940
H11 0.8940 -1.3328 -0.9150   -1.3328 -0.9150 0.8940
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5629 1.5629 1.1060 1.1060 2.2170 2.2170 2.2087 2.2087 2.2087 2.2087
C2 1.5629 2.5978 2.1928 2.1928 1.1037 3.5595 1.1048 1.1048 2.8540 2.8540
C3 1.5629 2.5978 2.1928 2.1928 3.5595 1.1037 2.8540 2.8540 1.1048 1.1048
H4 1.1060 2.1928 2.1928 1.7794 2.5399 2.5399 2.5504 3.1123 3.1123 2.5504
H5 1.1060 2.1928 2.1928 1.7794 2.5399 2.5399 3.1123 2.5504 2.5504 3.1123
H6 2.2170 1.1037 3.5595 2.5399 2.5399 4.4084 1.7876 1.7876 3.8661 3.8661
H7 2.2170 3.5595 1.1037 2.5399 2.5399 4.4084 3.8661 3.8661 1.7876 1.7876
H8 2.2087 1.1048 2.8540 2.5504 3.1123 1.7876 3.8661 1.7880 3.2098 2.6657
H9 2.2087 1.1048 2.8540 3.1123 2.5504 1.7876 3.8661 1.7880 2.6657 3.2098
H10 2.2087 2.8540 1.1048 3.1123 2.5504 3.8661 1.7876 3.2098 2.6657 1.7880
H11 2.2087 2.8540 1.1048 2.5504 3.1123 3.8661 1.7876 2.6657 3.2098 1.7880
Maximum atom distance is 4.4084Å 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 112.416
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.315 C1 C2 H8 110.600
C1 C2 H9 110.600 C1 C3 H7 111.315
C1 C3 H10 110.600 C1 C3 H11 110.600
C2 C1 H4 109.292 C2 C1 H5 109.292
C3 C1 H4 109.292 C3 C1 H5 109.292
H4 C1 H5 107.112 H6 C2 H8 108.084
H6 C2 H9 108.084 H7 C3 H10 108.084
H7 C3 H11 108.084 H8 C2 H9 108.042
H10 C3 H11 108.042

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