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

mPW1PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5848   0.0000 0.5848 0.0000
C2 0.0000 1.2700 -0.2589   1.2700 -0.2589 0.0000
C3 0.0000 -1.2700 -0.2589   -1.2700 -0.2589 0.0000
H4 0.8761 0.0000 1.2446   0.0000 1.2446 0.8761
H5 -0.8761 0.0000 1.2446   0.0000 1.2446 -0.8761
H6 0.0000 2.1687 0.3656   2.1687 0.3656 0.0000
H7 0.0000 -2.1687 0.3656   -2.1687 0.3656 0.0000
H8 0.8831 1.3137 -0.9055   1.3137 -0.9055 0.8831
H9 -0.8831 1.3137 -0.9055   1.3137 -0.9055 -0.8831
H10 -0.8831 -1.3137 -0.9055   -1.3137 -0.9055 -0.8831
H11 0.8831 -1.3137 -0.9055   -1.3137 -0.9055 0.8831
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5247 1.5247 1.0968 1.0968 2.1797 2.1797 2.1742 2.1742 2.1742 2.1742
C2 1.5247 2.5400 2.1543 2.1543 1.0944 3.4949 1.0954 1.0954 2.8060 2.8060
C3 1.5247 2.5400 2.1543 2.1543 3.4949 1.0944 2.8060 2.8060 1.0954 1.0954
H4 1.0968 2.1543 2.1543 1.7523 2.4987 2.4987 2.5197 3.0731 3.0731 2.5197
H5 1.0968 2.1543 2.1543 1.7523 2.4987 2.4987 3.0731 2.5197 2.5197 3.0731
H6 2.1797 1.0944 3.4949 2.4987 2.4987 4.3374 1.7682 1.7682 3.8109 3.8109
H7 2.1797 3.4949 1.0944 2.4987 2.4987 4.3374 3.8109 3.8109 1.7682 1.7682
H8 2.1742 1.0954 2.8060 2.5197 3.0731 1.7682 3.8109 1.7663 3.1660 2.6275
H9 2.1742 1.0954 2.8060 3.0731 2.5197 1.7682 3.8109 1.7663 2.6275 3.1660
H10 2.1742 2.8060 1.0954 3.0731 2.5197 3.8109 1.7682 3.1660 2.6275 1.7663
H11 2.1742 2.8060 1.0954 2.5197 3.0731 3.8109 1.7682 2.6275 3.1660 1.7663
Maximum atom distance is 4.3374Å 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 112.803
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.604 C1 C2 H8 111.094
C1 C2 H9 111.094 C1 C3 H7 111.604
C1 C3 H10 111.094 C1 C3 H11 111.094
C2 C1 H4 109.443 C2 C1 H5 109.443
C3 C1 H4 109.443 C3 C1 H5 109.443
H4 C1 H5 106.039 H6 C2 H8 107.703
H6 C2 H9 107.703 H7 C3 H10 107.703
H7 C3 H11 107.703 H8 C2 H9 107.455
H10 C3 H11 107.455

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