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Geometry for C3H8 (Propane) 1A1 C2V

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

B3LYP/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 0.5995   0.0000 0.5995 0.0000
C2 0.0000 1.2857 -0.2646   1.2857 -0.2646 0.0000
C3 0.0000 -1.2857 -0.2646   -1.2857 -0.2646 0.0000
H4 0.8859 0.0000 1.2614   0.0000 1.2614 0.8859
H5 -0.8859 0.0000 1.2614   0.0000 1.2614 -0.8859
H6 0.0000 2.1957 0.3622   2.1957 0.3622 0.0000
H7 0.0000 -2.1957 0.3622   -2.1957 0.3622 0.0000
H8 0.8919 1.3239 -0.9172   1.3239 -0.9172 0.8919
H9 -0.8919 1.3239 -0.9172   1.3239 -0.9172 -0.8919
H10 -0.8919 -1.3239 -0.9172   -1.3239 -0.9172 -0.8919
H11 0.8919 -1.3239 -0.9172   -1.3239 -0.9172 0.8919
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5491 1.5491 1.1058 1.1058 2.2085 2.2085 2.2020 2.2020 2.2020 2.2020
C2 1.5491 2.5714 2.1832 2.1832 1.1050 3.5374 1.1058 1.1058 2.8340 2.8340
C3 1.5491 2.5714 2.1832 2.1832 3.5374 1.1050 2.8340 2.8340 1.1058 1.1058
H4 1.1058 2.1832 2.1832 1.7717 2.5327 2.5327 2.5493 3.1080 3.1080 2.5493
H5 1.1058 2.1832 2.1832 1.7717 2.5327 2.5327 3.1080 2.5493 2.5493 3.1080
H6 2.2085 1.1050 3.5374 2.5327 2.5327 4.3914 1.7867 1.7867 3.8496 3.8496
H7 2.2085 3.5374 1.1050 2.5327 2.5327 4.3914 3.8496 3.8496 1.7867 1.7867
H8 2.2020 1.1058 2.8340 2.5493 3.1080 1.7867 3.8496 1.7838 3.1926 2.6478
H9 2.2020 1.1058 2.8340 3.1080 2.5493 1.7867 3.8496 1.7838 2.6478 3.1926
H10 2.2020 2.8340 1.1058 3.1080 2.5493 3.8496 1.7867 3.1926 2.6478 1.7838
H11 2.2020 2.8340 1.1058 2.5493 3.1080 3.8496 1.7867 2.6478 3.1926 1.7838
Maximum atom distance is 4.3914Å 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 112.189
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.536 C1 C2 H8 110.970
C1 C2 H9 110.970 C1 C3 H7 111.536
C1 C3 H10 110.970 C1 C3 H11 110.970
C2 C1 H4 109.505 C2 C1 H5 109.505
C3 C1 H4 109.505 C3 C1 H5 109.505
H4 C1 H5 106.468 H6 C2 H8 107.836
H6 C2 H9 107.836 H7 C3 H10 107.836
H7 C3 H11 107.836 H8 C2 H9 107.524
H10 C3 H11 107.524

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