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Geometry for C3H8 (Propane) 1A1 C2V

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

BLYP/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5879   0.0000 0.5879 0.0000
C2 0.0000 1.2874 -0.2608   1.2874 -0.2608 0.0000
C3 0.0000 -1.2874 -0.2608   -1.2874 -0.2608 0.0000
H4 0.8803 0.0000 1.2529   0.0000 1.2529 0.8803
H5 -0.8803 0.0000 1.2529   0.0000 1.2529 -0.8803
H6 0.0000 2.1887 0.3707   2.1887 0.3707 0.0000
H7 0.0000 -2.1887 0.3707   -2.1887 0.3707 0.0000
H8 0.8875 1.3380 -0.9112   1.3380 -0.9112 0.8875
H9 -0.8875 1.3380 -0.9112   1.3380 -0.9112 -0.8875
H10 -0.8875 -1.3380 -0.9112   -1.3380 -0.9112 -0.8875
H11 0.8875 -1.3380 -0.9112   -1.3380 -0.9112 0.8875
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5419 1.5419 1.1032 1.1032 2.1995 2.1995 2.1967 2.1967 2.1967 2.1967
C2 1.5419 2.5747 2.1733 2.1733 1.1005 3.5330 1.1015 1.1015 2.8466 2.8466
C3 1.5419 2.5747 2.1733 2.1733 3.5330 1.1005 2.8466 2.8466 1.1015 1.1015
H4 1.1032 2.1733 2.1733 1.7605 2.5186 2.5186 2.5443 3.0982 3.0982 2.5443
H5 1.1032 2.1733 2.1733 1.7605 2.5186 2.5186 3.0982 2.5443 2.5443 3.0982
H6 2.1995 1.1005 3.5330 2.5186 2.5186 4.3774 1.7762 1.7762 3.8560 3.8560
H7 2.1995 3.5330 1.1005 2.5186 2.5186 4.3774 3.8560 3.8560 1.7762 1.7762
H8 2.1967 1.1015 2.8466 2.5443 3.0982 1.7762 3.8560 1.7751 3.2112 2.6760
H9 2.1967 1.1015 2.8466 3.0982 2.5443 1.7762 3.8560 1.7751 2.6760 3.2112
H10 2.1967 2.8466 1.1015 3.0982 2.5443 3.8560 1.7762 3.2112 2.6760 1.7751
H11 2.1967 2.8466 1.1015 2.5443 3.0982 3.8560 1.7762 2.6760 3.2112 1.7751
Maximum atom distance is 4.3774Å 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 113.213
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.592 C1 C2 H8 111.309
C1 C2 H9 111.309 C1 C3 H7 111.592
C1 C3 H10 111.309 C1 C3 H11 111.309
C2 C1 H4 109.376 C2 C1 H5 109.376
C3 C1 H4 109.376 C3 C1 H5 109.376
H4 C1 H5 105.862 H6 C2 H8 107.527
H6 C2 H9 107.527 H7 C3 H10 107.527
H7 C3 H11 107.527 H8 C2 H9 107.361
H10 C3 H11 107.361

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