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Geometry for C3H8 (Propane) 1A1 C2V

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

PBE1PBE/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5837   0.0000 0.5837 0.0000
C2 0.0000 1.2666 -0.2582   1.2666 -0.2582 0.0000
C3 0.0000 -1.2666 -0.2582   -1.2666 -0.2582 0.0000
H4 0.8749 0.0000 1.2429   0.0000 1.2429 0.8749
H5 -0.8749 0.0000 1.2429   0.0000 1.2429 -0.8749
H6 0.0000 2.1653 0.3638   2.1653 0.3638 0.0000
H7 0.0000 -2.1653 0.3638   -2.1653 0.3638 0.0000
H8 0.8819 1.3095 -0.9043   1.3095 -0.9043 0.8819
H9 -0.8819 1.3095 -0.9043   1.3095 -0.9043 -0.8819
H10 -0.8819 -1.3095 -0.9043   -1.3095 -0.9043 -0.8819
H11 0.8819 -1.3095 -0.9043   -1.3095 -0.9043 0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5209 1.5209 1.0954 1.0954 2.1764 2.1764 2.1695 2.1695 2.1695 2.1695
C2 1.5209 2.5333 2.1501 2.1501 1.0929 3.4878 1.0941 1.0941 2.7985 2.7985
C3 1.5209 2.5333 2.1501 2.1501 3.4878 1.0929 2.7985 2.7985 1.0941 1.0941
H4 1.0954 2.1501 2.1501 1.7497 2.4953 2.4953 2.5150 3.0678 3.0678 2.5150
H5 1.0954 2.1501 2.1501 1.7497 2.4953 2.4953 3.0678 2.5150 2.5150 3.0678
H6 2.1764 1.0929 3.4878 2.4953 2.4953 4.3305 1.7658 1.7658 3.8026 3.8026
H7 2.1764 3.4878 1.0929 2.4953 2.4953 4.3305 3.8026 3.8026 1.7658 1.7658
H8 2.1695 1.0941 2.7985 2.5150 3.0678 1.7658 3.8026 1.7639 3.1577 2.6191
H9 2.1695 1.0941 2.7985 3.0678 2.5150 1.7658 3.8026 1.7639 2.6191 3.1577
H10 2.1695 2.7985 1.0941 3.0678 2.5150 3.8026 1.7658 3.1577 2.6191 1.7639
H11 2.1695 2.7985 1.0941 2.5150 3.0678 3.8026 1.7658 2.6191 3.1577 1.7639
Maximum atom distance is 4.3305Å 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 112.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.696 C1 C2 H8 111.070
C1 C2 H9 111.070 C1 C3 H7 111.696
C1 C3 H10 111.070 C1 C3 H11 111.070
C2 C1 H4 109.458 C2 C1 H5 109.458
C3 C1 H4 109.458 C3 C1 H5 109.458
H4 C1 H5 106.008 H6 C2 H8 107.689
H6 C2 H9 107.689 H7 C3 H10 107.689
H7 C3 H11 107.689 H8 C2 H9 107.433
H10 C3 H11 107.433

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