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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/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5865   0.0000 0.5865 0.0000
C2 0.0000 1.2783 -0.2599   1.2783 -0.2599 0.0000
C3 0.0000 -1.2783 -0.2599   -1.2783 -0.2599 0.0000
H4 0.8775 0.0000 1.2465   0.0000 1.2465 0.8775
H5 -0.8775 0.0000 1.2465   0.0000 1.2465 -0.8775
H6 0.0000 2.1767 0.3674   2.1767 0.3674 0.0000
H7 0.0000 -2.1767 0.3674   -2.1767 0.3674 0.0000
H8 0.8844 1.3236 -0.9069   1.3236 -0.9069 0.8844
H9 -0.8844 1.3236 -0.9069   1.3236 -0.9069 -0.8844
H10 -0.8844 -1.3236 -0.9069   -1.3236 -0.9069 -0.8844
H11 0.8844 -1.3236 -0.9069   -1.3236 -0.9069 0.8844
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5331 1.5331 1.0980 1.0980 2.1877 2.1877 2.1827 2.1827 2.1827 2.1827
C2 1.5331 2.5567 2.1618 2.1618 1.0956 3.5115 1.0967 1.0967 2.8233 2.8233
C3 1.5331 2.5567 2.1618 2.1618 3.5115 1.0956 2.8233 2.8233 1.0967 1.0967
H4 1.0980 2.1618 2.1618 1.7550 2.5061 2.5061 2.5277 3.0812 3.0812 2.5277
H5 1.0980 2.1618 2.1618 1.7550 2.5061 2.5061 3.0812 2.5277 2.5277 3.0812
H6 2.1877 1.0956 3.5115 2.5061 2.5061 4.3533 1.7702 1.7702 3.8285 3.8285
H7 2.1877 3.5115 1.0956 2.5061 2.5061 4.3533 3.8285 3.8285 1.7702 1.7702
H8 2.1827 1.0967 2.8233 2.5277 3.0812 1.7702 3.8285 1.7688 3.1837 2.6472
H9 2.1827 1.0967 2.8233 3.0812 2.5277 1.7702 3.8285 1.7688 2.6472 3.1837
H10 2.1827 2.8233 1.0967 3.0812 2.5277 3.8285 1.7702 3.1837 2.6472 1.7688
H11 2.1827 2.8233 1.0967 2.5277 3.0812 3.8285 1.7702 2.6472 3.1837 1.7688
Maximum atom distance is 4.3533Å 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 112.983
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.566 C1 C2 H8 111.105
C1 C2 H9 111.105 C1 C3 H7 111.566
C1 C3 H10 111.105 C1 C3 H11 111.105
C2 C1 H4 109.381 C2 C1 H5 109.381
C3 C1 H4 109.381 C3 C1 H5 109.381
H4 C1 H5 106.100 H6 C2 H8 107.694
H6 C2 H9 107.694 H7 C3 H10 107.694
H7 C3 H11 107.694 H8 C2 H9 107.489
H10 C3 H11 107.489

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