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Geometry for C3H8 (Propane) 1A1 C2V

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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5875   0.0000 0.5875 0.0000
C2 0.0000 1.2746 -0.2600   1.2746 -0.2600 0.0000
C3 0.0000 -1.2746 -0.2600   -1.2746 -0.2600 0.0000
H4 0.8773 0.0000 1.2472   0.0000 1.2472 0.8773
H5 -0.8773 0.0000 1.2472   0.0000 1.2472 -0.8773
H6 0.0000 2.1746 0.3642   2.1746 0.3642 0.0000
H7 0.0000 -2.1746 0.3642   -2.1746 0.3642 0.0000
H8 0.8841 1.3156 -0.9071   1.3156 -0.9071 0.8841
H9 -0.8841 1.3156 -0.9071   1.3156 -0.9071 -0.8841
H10 -0.8841 -1.3156 -0.9071   -1.3156 -0.9071 -0.8841
H11 0.8841 -1.3156 -0.9071   -1.3156 -0.9071 0.8841
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5307 1.5307 1.0976 1.0976 2.1860 2.1860 2.1786 2.1786 2.1786 2.1786
C2 1.5307 2.5493 2.1601 2.1601 1.0952 3.5053 1.0964 1.0964 2.8124 2.8124
C3 1.5307 2.5493 2.1601 2.1601 3.5053 1.0952 2.8124 2.8124 1.0964 1.0964
H4 1.0976 2.1601 2.1601 1.7546 2.5056 2.5056 2.5243 3.0780 3.0780 2.5243
H5 1.0976 2.1601 2.1601 1.7546 2.5056 2.5056 3.0780 2.5243 2.5243 3.0780
H6 2.1860 1.0952 3.5053 2.5056 2.5056 4.3492 1.7708 1.7708 3.8183 3.8183
H7 2.1860 3.5053 1.0952 2.5056 2.5056 4.3492 3.8183 3.8183 1.7708 1.7708
H8 2.1786 1.0964 2.8124 2.5243 3.0780 1.7708 3.8183 1.7681 3.1700 2.6311
H9 2.1786 1.0964 2.8124 3.0780 2.5243 1.7708 3.8183 1.7681 2.6311 3.1700
H10 2.1786 2.8124 1.0964 3.0780 2.5243 3.8183 1.7708 3.1700 2.6311 1.7681
H11 2.1786 2.8124 1.0964 2.5243 3.0780 3.8183 1.7708 2.6311 3.1700 1.7681
Maximum atom distance is 4.3492Å 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 112.760
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.636 C1 C2 H8 110.972
C1 C2 H9 110.972 C1 C3 H7 111.636
C1 C3 H10 110.972 C1 C3 H11 110.972
C2 C1 H4 109.437 C2 C1 H5 109.437
C3 C1 H4 109.437 C3 C1 H5 109.437
H4 C1 H5 106.116 H6 C2 H8 107.802
H6 C2 H9 107.802 H7 C3 H10 107.802
H7 C3 H11 107.802 H8 C2 H9 107.479
H10 C3 H11 107.479

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