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Geometry for C3H8 (Propane) 1A1 C2V

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

HF/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 0.5834   0.5834 0.0000 0.0000
C2 0.0000 1.2712 -0.2590   -0.2590 0.0000 1.2712
C3 0.0000 -1.2712 -0.2590   -0.2590 0.0000 -1.2712
H4 0.8686 0.0000 1.2348   1.2348 0.8686 0.0000
H5 -0.8686 0.0000 1.2348   1.2348 -0.8686 0.0000
H6 0.0000 2.1578 0.3647   0.3647 0.0000 2.1578
H7 0.0000 -2.1578 0.3647   0.3647 0.0000 -2.1578
H8 0.8757 1.3157 -0.8980   -0.8980 0.8757 1.3157
H9 -0.8757 1.3157 -0.8980   -0.8980 -0.8757 1.3157
H10 -0.8757 -1.3157 -0.8980   -0.8980 -0.8757 -1.3157
H11 0.8757 -1.3157 -0.8980   -0.8980 0.8757 -1.3157
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5250 1.5250 1.0857 1.0857 2.1689 2.1689 2.1662 2.1662 2.1662 2.1662
C2 1.5250 2.5424 2.1452 2.1452 1.0840 3.4852 1.0850 1.0850 2.8049 2.8049
C3 1.5250 2.5424 2.1452 2.1452 3.4852 1.0840 2.8049 2.8049 1.0850 1.0850
H4 1.0857 2.1452 2.1452 1.7373 2.4835 2.4835 2.5059 3.0533 3.0533 2.5059
H5 1.0857 2.1452 2.1452 1.7373 2.4835 2.4835 3.0533 2.5059 2.5059 3.0533
H6 2.1689 1.0840 3.4852 2.4835 2.4835 4.3156 1.7522 1.7522 3.7982 3.7982
H7 2.1689 3.4852 1.0840 2.4835 2.4835 4.3156 3.7982 3.7982 1.7522 1.7522
H8 2.1662 1.0850 2.8049 2.5059 3.0533 1.7522 3.7982 1.7515 3.1610 2.6314
H9 2.1662 1.0850 2.8049 3.0533 2.5059 1.7522 3.7982 1.7515 2.6314 3.1610
H10 2.1662 2.8049 1.0850 3.0533 2.5059 3.7982 1.7522 3.1610 2.6314 1.7515
H11 2.1662 2.8049 1.0850 2.5059 3.0533 3.7982 1.7522 2.6314 3.1610 1.7515
Maximum atom distance is 4.3156Å 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 112.938
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.347 C1 C2 H8 111.072
C1 C2 H9 111.072 C1 C3 H7 111.347
C1 C3 H10 111.072 C1 C3 H11 111.072
C2 C1 H4 109.353 C2 C1 H5 109.353
C3 C1 H4 109.353 C3 C1 H5 109.353
H4 C1 H5 106.271 H6 C2 H8 107.775
H6 C2 H9 107.775 H7 C3 H10 107.775
H7 C3 H11 107.775 H8 C2 H9 107.632
H10 C3 H11 107.632

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