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

PBEPBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5880   0.0000 0.5880 0.0000
C2 0.0000 1.2766 -0.2600   1.2766 -0.2600 0.0000
C3 0.0000 -1.2766 -0.2600   -1.2766 -0.2600 0.0000
H4 0.8819 0.0000 1.2540   0.0000 1.2540 0.8819
H5 -0.8819 0.0000 1.2540   0.0000 1.2540 -0.8819
H6 0.0000 2.1831 0.3667   2.1831 0.3667 0.0000
H7 0.0000 -2.1831 0.3667   -2.1831 0.3667 0.0000
H8 0.8888 1.3203 -0.9125   1.3203 -0.9125 0.8888
H9 -0.8888 1.3203 -0.9125   1.3203 -0.9125 -0.8888
H10 -0.8888 -1.3203 -0.9125   -1.3203 -0.9125 -0.8888
H11 0.8888 -1.3203 -0.9125   -1.3203 -0.9125 0.8888
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5326 1.5326 1.1051 1.1051 2.1943 2.1943 2.1874 2.1874 2.1874 2.1874
C2 1.5326 2.5532 2.1678 2.1678 1.1020 3.5160 1.1035 1.1035 2.8213 2.8213
C3 1.5326 2.5532 2.1678 2.1678 3.5160 1.1020 2.8213 2.8213 1.1035 1.1035
H4 1.1051 2.1678 2.1678 1.7638 2.5161 2.5161 2.5371 3.0939 3.0939 2.5371
H5 1.1051 2.1678 2.1678 1.7638 2.5161 2.5161 3.0939 2.5371 2.5371 3.0939
H6 2.1943 1.1020 3.5160 2.5161 2.5161 4.3662 1.7806 1.7806 3.8341 3.8341
H7 2.1943 3.5160 1.1020 2.5161 2.5161 4.3662 3.8341 3.8341 1.7806 1.7806
H8 2.1874 1.1035 2.8213 2.5371 3.0939 1.7806 3.8341 1.7776 3.1832 2.6407
H9 2.1874 1.1035 2.8213 3.0939 2.5371 1.7806 3.8341 1.7776 2.6407 3.1832
H10 2.1874 2.8213 1.1035 3.0939 2.5371 3.8341 1.7806 3.1832 2.6407 1.7776
H11 2.1874 2.8213 1.1035 2.5371 3.0939 3.8341 1.7806 2.6407 3.1832 1.7776
Maximum atom distance is 4.3662Å 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 112.809
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.747 C1 C2 H8 111.113
C1 C2 H9 111.113 C1 C3 H7 111.747
C1 C3 H10 111.113 C1 C3 H11 111.113
C2 C1 H4 109.478 C2 C1 H5 109.478
C3 C1 H4 109.478 C3 C1 H5 109.478
H4 C1 H5 105.886 H6 C2 H8 107.677
H6 C2 H9 107.677 H7 C3 H10 107.677
H7 C3 H11 107.677 H8 C2 H9 107.312
H10 C3 H11 107.312

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