return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H8 (Propane) 1A1 C2V

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

MP2/CEP-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 0.6011   0.6011 0.0000 0.0000
C2 0.0000 1.2803 -0.2653   -0.2653 0.0000 1.2803
C3 0.0000 -1.2803 -0.2653   -0.2653 0.0000 -1.2803
H4 0.8886 0.0000 1.2597   1.2597 0.8886 0.0000
H5 -0.8886 0.0000 1.2597   1.2597 -0.8886 0.0000
H6 0.0000 2.1909 0.3611   0.3611 0.0000 2.1909
H7 0.0000 -2.1909 0.3611   0.3611 0.0000 -2.1909
H8 0.8935 1.3114 -0.9161   -0.9161 0.8935 1.3114
H9 -0.8935 1.3114 -0.9161   -0.9161 -0.8935 1.3114
H10 -0.8935 -1.3114 -0.9161   -0.9161 -0.8935 -1.3114
H11 0.8935 -1.3114 -0.9161   -0.9161 0.8935 -1.3114
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5459 1.5459 1.1060 1.1060 2.2040 2.2040 2.1955 2.1955 2.1955 2.1955
C2 1.5459 2.5605 2.1804 2.1804 1.1053 3.5272 1.1059 1.1059 2.8176 2.8176
C3 1.5459 2.5605 2.1804 2.1804 3.5272 1.1053 2.8176 2.8176 1.1059 1.1059
H4 1.1060 2.1804 2.1804 1.7771 2.5292 2.5292 2.5404 3.1032 3.1032 2.5404
H5 1.1060 2.1804 2.1804 1.7771 2.5292 2.5292 3.1032 2.5404 2.5404 3.1032
H6 2.2040 1.1053 3.5272 2.5292 2.5292 4.3818 1.7898 1.7898 3.8335 3.8335
H7 2.2040 3.5272 1.1053 2.5292 2.5292 4.3818 3.8335 3.8335 1.7898 1.7898
H8 2.1955 1.1059 2.8176 2.5404 3.1032 1.7898 3.8335 1.7871 3.1737 2.6228
H9 2.1955 1.1059 2.8176 3.1032 2.5404 1.7898 3.8335 1.7871 2.6228 3.1737
H10 2.1955 2.8176 1.1059 3.1032 2.5404 3.8335 1.7898 3.1737 2.6228 1.7871
H11 2.1955 2.8176 1.1059 2.5404 3.1032 3.8335 1.7898 2.6228 3.1737 1.7871
Maximum atom distance is 4.3818Å 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 111.820
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.383 C1 C2 H8 110.680
C1 C2 H9 110.680 C1 C3 H7 111.383
C1 C3 H10 110.680 C1 C3 H11 110.680
C2 C1 H4 109.495 C2 C1 H5 109.495
C3 C1 H4 109.495 C3 C1 H5 109.495
H4 C1 H5 106.915 H6 C2 H8 108.082
H6 C2 H9 108.082 H7 C3 H10 108.082
H7 C3 H11 108.082 H8 C2 H9 107.803
H10 C3 H11 107.803

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