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Geometry for C3H8 (Propane) 1A1 C2V

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

wB97X-D/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 0.5873   0.0000 0.5873 0.0000
C2 0.0000 1.2702 -0.2597   1.2702 -0.2597 0.0000
C3 0.0000 -1.2702 -0.2597   -1.2702 -0.2597 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 0.3626   2.1687 0.3626 0.0000
H7 0.0000 -2.1687 0.3626   -2.1687 0.3626 0.0000
H8 0.8829 1.3098 -0.9053   1.3098 -0.9053 0.8829
H9 -0.8829 1.3098 -0.9053   1.3098 -0.9053 -0.8829
H10 -0.8829 -1.3098 -0.9053   -1.3098 -0.9053 -0.8829
H11 0.8829 -1.3098 -0.9053   -1.3098 -0.9053 0.8829
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5267 1.5267 1.0953 1.0953 2.1803 2.1803 2.1732 2.1732 2.1732 2.1732
C2 1.5267 2.5404 2.1550 2.1550 1.0930 3.4948 1.0945 1.0945 2.8023 2.8023
C3 1.5267 2.5404 2.1550 2.1550 3.4948 1.0930 2.8023 2.8023 1.0945 1.0945
H4 1.0953 2.1550 2.1550 1.7521 2.4997 2.4997 2.5175 3.0711 3.0711 2.5175
H5 1.0953 2.1550 2.1550 1.7521 2.4997 2.4997 3.0711 2.5175 2.5175 3.0711
H6 2.1803 1.0930 3.4948 2.4997 2.4997 4.3374 1.7677 1.7677 3.8063 3.8063
H7 2.1803 3.4948 1.0930 2.4997 2.4997 4.3374 3.8063 3.8063 1.7677 1.7677
H8 2.1732 1.0945 2.8023 2.5175 3.0711 1.7677 3.8063 1.7659 3.1593 2.6197
H9 2.1732 1.0945 2.8023 3.0711 2.5175 1.7677 3.8063 1.7659 2.6197 3.1593
H10 2.1732 2.8023 1.0945 3.0711 2.5175 3.8063 1.7677 3.1593 2.6197 1.7659
H11 2.1732 2.8023 1.0945 2.5175 3.0711 3.8063 1.7677 2.6197 3.1593 1.7659
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 112.606
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.594 C1 C2 H8 110.939
C1 C2 H9 110.939 C1 C3 H7 111.594
C1 C3 H10 110.939 C1 C3 H11 110.939
C2 C1 H4 109.450 C2 C1 H5 109.450
C3 C1 H4 109.450 C3 C1 H5 109.450
H4 C1 H5 106.233 H6 C2 H8 107.822
H6 C2 H9 107.822 H7 C3 H10 107.822
H7 C3 H11 107.822 H8 C2 H9 107.555
H10 C3 H11 107.555

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