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Geometry for C3H8 (Propane) 1A1 C2V

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

B97D3/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5888   0.0000 0.5888 0.0000
C2 0.0000 1.2773 -0.2606   1.2773 -0.2606 0.0000
C3 0.0000 -1.2773 -0.2606   -1.2773 -0.2606 0.0000
H4 0.8792 0.0000 1.2499   0.0000 1.2499 0.8792
H5 -0.8792 0.0000 1.2499   0.0000 1.2499 -0.8792
H6 0.0000 2.1790 0.3650   2.1790 0.3650 0.0000
H7 0.0000 -2.1790 0.3650   -2.1790 0.3650 0.0000
H8 0.8859 1.3186 -0.9089   1.3186 -0.9089 0.8859
H9 -0.8859 1.3186 -0.9089   1.3186 -0.9089 -0.8859
H10 -0.8859 -1.3186 -0.9089   -1.3186 -0.9089 -0.8859
H11 0.8859 -1.3186 -0.9089   -1.3186 -0.9089 0.8859
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5340 1.5340 1.1000 1.1000 2.1905 2.1905 2.1833 2.1833 2.1833 2.1833
C2 1.5340 2.5547 2.1647 2.1647 1.0974 3.5125 1.0986 1.0986 2.8185 2.8185
C3 1.5340 2.5547 2.1647 2.1647 3.5125 1.0974 2.8185 2.8185 1.0986 1.0986
H4 1.1000 2.1647 2.1647 1.7583 2.5108 2.5108 2.5297 3.0846 3.0846 2.5297
H5 1.1000 2.1647 2.1647 1.7583 2.5108 2.5108 3.0846 2.5297 2.5297 3.0846
H6 2.1905 1.0974 3.5125 2.5108 2.5108 4.3581 1.7743 1.7743 3.8264 3.8264
H7 2.1905 3.5125 1.0974 2.5108 2.5108 4.3581 3.8264 3.8264 1.7743 1.7743
H8 2.1833 1.0986 2.8185 2.5297 3.0846 1.7743 3.8264 1.7719 3.1771 2.6372
H9 2.1833 1.0986 2.8185 3.0846 2.5297 1.7743 3.8264 1.7719 2.6372 3.1771
H10 2.1833 2.8185 1.0986 3.0846 2.5297 3.8264 1.7743 3.1771 2.6372 1.7719
H11 2.1833 2.8185 1.0986 2.5297 3.0846 3.8264 1.7743 2.6372 3.1771 1.7719
Maximum atom distance is 4.3581Å 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 112.756
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.627 C1 C2 H8 110.981
C1 C2 H9 110.981 C1 C3 H7 111.627
C1 C3 H10 110.981 C1 C3 H11 110.981
C2 C1 H4 109.437 C2 C1 H5 109.437
C3 C1 H4 109.437 C3 C1 H5 109.437
H4 C1 H5 106.119 H6 C2 H8 107.791
H6 C2 H9 107.791 H7 C3 H10 107.791
H7 C3 H11 107.791 H8 C2 H9 107.492
H10 C3 H11 107.492

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