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Geometry for C3H8 (Propane) 1A1 C2V

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

PBEPBE/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 0.5860   0.0000 0.5860 0.0000
C2 0.0000 1.2771 -0.2591   1.2771 -0.2591 0.0000
C3 0.0000 -1.2771 -0.2591   -1.2771 -0.2591 0.0000
H4 0.8869 0.0000 1.2576   0.0000 1.2576 0.8869
H5 -0.8869 0.0000 1.2576   0.0000 1.2576 -0.8869
H6 0.0000 2.1892 0.3719   2.1892 0.3719 0.0000
H7 0.0000 -2.1892 0.3719   -2.1892 0.3719 0.0000
H8 0.8941 1.3245 -0.9165   1.3245 -0.9165 0.8941
H9 -0.8941 1.3245 -0.9165   1.3245 -0.9165 -0.8941
H10 -0.8941 -1.3245 -0.9165   -1.3245 -0.9165 -0.8941
H11 0.8941 -1.3245 -0.9165   -1.3245 -0.9165 0.8941
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5314 1.5314 1.1125 1.1125 2.1996 2.1996 2.1935 2.1935 2.1935 2.1935
C2 1.5314 2.5541 2.1721 2.1721 1.1091 3.5232 1.1107 1.1107 2.8284 2.8284
C3 1.5314 2.5541 2.1721 2.1721 3.5232 1.1091 2.8284 2.8284 1.1107 1.1107
H4 1.1125 2.1721 2.1721 1.7737 2.5226 2.5226 2.5458 3.1069 3.1069 2.5458
H5 1.1125 2.1721 2.1721 1.7737 2.5226 2.5226 3.1069 2.5458 2.5458 3.1069
H6 2.1996 1.1091 3.5232 2.5226 2.5226 4.3784 1.7908 1.7908 3.8478 3.8478
H7 2.1996 3.5232 1.1091 2.5226 2.5226 4.3784 3.8478 3.8478 1.7908 1.7908
H8 2.1935 1.1107 2.8284 2.5458 3.1069 1.7908 3.8478 1.7881 3.1961 2.6490
H9 2.1935 1.1107 2.8284 3.1069 2.5458 1.7908 3.8478 1.7881 2.6490 3.1961
H10 2.1935 2.8284 1.1107 3.1069 2.5458 3.8478 1.7908 3.1961 2.6490 1.7881
H11 2.1935 2.8284 1.1107 2.5458 3.1069 3.8478 1.7908 2.6490 3.1961 1.7881
Maximum atom distance is 4.3784Å 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 113.008
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.831 C1 C2 H8 111.239
C1 C2 H9 111.239 C1 C3 H7 111.831
C1 C3 H10 111.239 C1 C3 H11 111.239
C2 C1 H4 109.461 C2 C1 H5 109.461
C3 C1 H4 109.461 C3 C1 H5 109.461
H4 C1 H5 105.731 H6 C2 H8 107.551
H6 C2 H9 107.551 H7 C3 H10 107.551
H7 C3 H11 107.551 H8 C2 H9 107.204
H10 C3 H11 107.204

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