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Geometry for C3H8 (Propane) 1A1 C2V

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

MP2/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6032   0.0000 0.6032 0.0000
C2 0.0000 1.2823 -0.2670   1.2823 -0.2670 0.0000
C3 0.0000 -1.2823 -0.2670   -1.2823 -0.2670 0.0000
H4 0.8832 0.0000 1.2532   0.0000 1.2532 0.8832
H5 -0.8832 0.0000 1.2532   0.0000 1.2532 -0.8832
H6 0.0000 2.1830 0.3566   2.1830 0.3566 0.0000
H7 0.0000 -2.1830 0.3566   -2.1830 0.3566 0.0000
H8 0.8880 1.3049 -0.9087   1.3049 -0.9087 0.8880
H9 -0.8880 1.3049 -0.9087   1.3049 -0.9087 -0.8880
H10 -0.8880 -1.3049 -0.9087   -1.3049 -0.9087 -0.8880
H11 0.8880 -1.3049 -0.9087   -1.3049 -0.9087 0.8880
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5497 1.5497 1.0966 1.0966 2.1969 2.1969 2.1857 2.1857 2.1857 2.1857
C2 1.5497 2.5646 2.1761 2.1761 1.0955 3.5209 1.0958 1.0958 2.8096 2.8096
C3 1.5497 2.5646 2.1761 2.1761 3.5209 1.0955 2.8096 2.8096 1.0958 1.0958
H4 1.0966 2.1761 2.1761 1.7665 2.5198 2.5198 2.5252 3.0844 3.0844 2.5252
H5 1.0966 2.1761 2.1761 1.7665 2.5198 2.5198 3.0844 2.5252 2.5252 3.0844
H6 2.1969 1.0955 3.5209 2.5198 2.5198 4.3660 1.7778 1.7778 3.8151 3.8151
H7 2.1969 3.5209 1.0955 2.5198 2.5198 4.3660 3.8151 3.8151 1.7778 1.7778
H8 2.1857 1.0958 2.8096 2.5252 3.0844 1.7778 3.8151 1.7760 3.1568 2.6098
H9 2.1857 1.0958 2.8096 3.0844 2.5252 1.7778 3.8151 1.7760 2.6098 3.1568
H10 2.1857 2.8096 1.0958 3.0844 2.5252 3.8151 1.7778 3.1568 2.6098 1.7760
H11 2.1857 2.8096 1.0958 2.5252 3.0844 3.8151 1.7778 2.6098 3.1568 1.7760
Maximum atom distance is 4.3660Å 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 111.676
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.141 C1 C2 H8 110.237
C1 C2 H9 110.237 C1 C3 H7 111.141
C1 C3 H10 110.237 C1 C3 H11 110.237
C2 C1 H4 109.440 C2 C1 H5 109.440
C3 C1 H4 109.440 C3 C1 H5 109.440
H4 C1 H5 107.304 H6 C2 H8 108.444
H6 C2 H9 108.444 H7 C3 H10 108.444
H7 C3 H11 108.444 H8 C2 H9 108.258
H10 C3 H11 108.258

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