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Geometry for C3H8 (Propane) 1A1 C2V

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

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5862   0.0000 0.5862 0.0000
C2 0.0000 1.2741 -0.2593   1.2741 -0.2593 0.0000
C3 0.0000 -1.2741 -0.2593   -1.2741 -0.2593 0.0000
H4 0.8796 0.0000 1.2500   0.0000 1.2500 0.8796
H5 -0.8796 0.0000 1.2500   0.0000 1.2500 -0.8796
H6 0.0000 2.1779 0.3662   2.1779 0.3662 0.0000
H7 0.0000 -2.1779 0.3662   -2.1779 0.3662 0.0000
H8 0.8867 1.3178 -0.9095   1.3178 -0.9095 0.8867
H9 -0.8867 1.3178 -0.9095   1.3178 -0.9095 -0.8867
H10 -0.8867 -1.3178 -0.9095   -1.3178 -0.9095 -0.8867
H11 0.8867 -1.3178 -0.9095   -1.3178 -0.9095 0.8867
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5291 1.5291 1.1020 1.1020 2.1890 2.1890 2.1818 2.1818 2.1818 2.1818
C2 1.5291 2.5482 2.1622 2.1622 1.0991 3.5082 1.1005 1.1005 2.8155 2.8155
C3 1.5291 2.5482 2.1622 2.1622 3.5082 1.0991 2.8155 2.8155 1.1005 1.1005
H4 1.1020 2.1622 2.1622 1.7592 2.5096 2.5096 2.5299 3.0855 3.0855 2.5299
H5 1.1020 2.1622 2.1622 1.7592 2.5096 2.5096 3.0855 2.5299 2.5299 3.0855
H6 2.1890 1.0991 3.5082 2.5096 2.5096 4.3558 1.7758 1.7758 3.8254 3.8254
H7 2.1890 3.5082 1.0991 2.5096 2.5096 4.3558 3.8254 3.8254 1.7758 1.7758
H8 2.1818 1.1005 2.8155 2.5299 3.0855 1.7758 3.8254 1.7735 3.1767 2.6356
H9 2.1818 1.1005 2.8155 3.0855 2.5299 1.7758 3.8254 1.7735 2.6356 3.1767
H10 2.1818 2.8155 1.1005 3.0855 2.5299 3.8254 1.7758 3.1767 2.6356 1.7735
H11 2.1818 2.8155 1.1005 2.5299 3.0855 3.8254 1.7758 2.6356 3.1767 1.7735
Maximum atom distance is 4.3558Å 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 112.860
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.746 C1 C2 H8 111.087
C1 C2 H9 111.087 C1 C3 H7 111.746
C1 C3 H10 111.087 C1 C3 H11 111.087
C2 C1 H4 109.457 C2 C1 H5 109.457
C3 C1 H4 109.457 C3 C1 H5 109.457
H4 C1 H5 105.918 H6 C2 H8 107.674
H6 C2 H9 107.674 H7 C3 H10 107.674
H7 C3 H11 107.674 H8 C2 H9 107.374
H10 C3 H11 107.374

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