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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/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5872   0.0000 0.5872 0.0000
C2 0.0000 1.2849 -0.2606   1.2849 -0.2606 0.0000
C3 0.0000 -1.2849 -0.2606   -1.2849 -0.2606 0.0000
H4 0.8785 0.0000 1.2488   0.0000 1.2488 0.8785
H5 -0.8785 0.0000 1.2488   0.0000 1.2488 -0.8785
H6 0.0000 2.1832 0.3699   2.1832 0.3699 0.0000
H7 0.0000 -2.1832 0.3699   -2.1832 0.3699 0.0000
H8 0.8858 1.3321 -0.9085   1.3321 -0.9085 0.8858
H9 -0.8858 1.3321 -0.9085   1.3321 -0.9085 -0.8858
H10 -0.8858 -1.3321 -0.9085   -1.3321 -0.9085 -0.8858
H11 0.8858 -1.3321 -0.9085   -1.3321 -0.9085 0.8858
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5394 1.5394 1.0997 1.0997 2.1940 2.1940 2.1901 2.1901 2.1901 2.1901
C2 1.5394 2.5699 2.1682 2.1682 1.0974 3.5250 1.0985 1.0985 2.8378 2.8378
C3 1.5394 2.5699 2.1682 2.1682 3.5250 1.0974 2.8378 2.8378 1.0985 1.0985
H4 1.0997 2.1682 2.1682 1.7570 2.5121 2.5121 2.5354 3.0889 3.0889 2.5354
H5 1.0997 2.1682 2.1682 1.7570 2.5121 2.5121 3.0889 2.5354 2.5354 3.0889
H6 2.1940 1.0974 3.5250 2.5121 2.5121 4.3664 1.7729 1.7729 3.8440 3.8440
H7 2.1940 3.5250 1.0974 2.5121 2.5121 4.3664 3.8440 3.8440 1.7729 1.7729
H8 2.1901 1.0985 2.8378 2.5354 3.0889 1.7729 3.8440 1.7716 3.1995 2.6642
H9 2.1901 1.0985 2.8378 3.0889 2.5354 1.7729 3.8440 1.7716 2.6642 3.1995
H10 2.1901 2.8378 1.0985 3.0889 2.5354 3.8440 1.7729 3.1995 2.6642 1.7716
H11 2.1901 2.8378 1.0985 2.5354 3.0889 3.8440 1.7729 2.6642 3.1995 1.7716
Maximum atom distance is 4.3664Å 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 113.166
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.520 C1 C2 H8 111.142
C1 C2 H9 111.142 C1 C3 H7 111.520
C1 C3 H10 111.142 C1 C3 H11 111.142
C2 C1 H4 109.347 C2 C1 H5 109.347
C3 C1 H4 109.347 C3 C1 H5 109.347
H4 C1 H5 106.041 H6 C2 H8 107.681
H6 C2 H9 107.681 H7 C3 H10 107.681
H7 C3 H11 107.681 H8 C2 H9 107.486
H10 C3 H11 107.486

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