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Geometry for C3H8 (Propane) 1A1 C2V

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

B2PLYP=FULL/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 0.5867   0.0000 0.5867 0.0000
C2 0.0000 1.2724 -0.2597   1.2724 -0.2597 0.0000
C3 0.0000 -1.2724 -0.2597   -1.2724 -0.2597 0.0000
H4 0.8747 0.0000 1.2447   0.0000 1.2447 0.8747
H5 -0.8747 0.0000 1.2447   0.0000 1.2447 -0.8747
H6 0.0000 2.1699 0.3626   2.1699 0.3626 0.0000
H7 0.0000 -2.1699 0.3626   -2.1699 0.3626 0.0000
H8 0.8815 1.3161 -0.9047   1.3161 -0.9047 0.8815
H9 -0.8815 1.3161 -0.9047   1.3161 -0.9047 -0.8815
H10 -0.8815 -1.3161 -0.9047   -1.3161 -0.9047 -0.8815
H11 0.8815 -1.3161 -0.9047   -1.3161 -0.9047 0.8815
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5282 1.5282 1.0946 1.0946 2.1814 2.1814 2.1757 2.1757 2.1757 2.1757
C2 1.5282 2.5447 2.1557 2.1557 1.0921 3.4980 1.0931 1.0931 2.8095 2.8095
C3 1.5282 2.5447 2.1557 2.1557 3.4980 1.0921 2.8095 2.8095 1.0931 1.0931
H4 1.0946 2.1557 2.1557 1.7495 2.5003 2.5003 2.5203 3.0718 3.0718 2.5203
H5 1.0946 2.1557 2.1557 1.7495 2.5003 2.5003 3.0718 2.5203 2.5203 3.0718
H6 2.1814 1.0921 3.4980 2.5003 2.5003 4.3397 1.7641 1.7641 3.8125 3.8125
H7 2.1814 3.4980 1.0921 2.5003 2.5003 4.3397 3.8125 3.8125 1.7641 1.7641
H8 2.1757 1.0931 2.8095 2.5203 3.0718 1.7641 3.8125 1.7629 3.1680 2.6322
H9 2.1757 1.0931 2.8095 3.0718 2.5203 1.7641 3.8125 1.7629 2.6322 3.1680
H10 2.1757 2.8095 1.0931 3.0718 2.5203 3.8125 1.7641 3.1680 2.6322 1.7629
H11 2.1757 2.8095 1.0931 2.5203 3.0718 3.8125 1.7641 2.6322 3.1680 1.7629
Maximum atom distance is 4.3397Å 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 112.733
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.631 C1 C2 H8 111.110
C1 C2 H9 111.110 C1 C3 H7 111.631
C1 C3 H10 111.110 C1 C3 H11 111.110
C2 C1 H4 109.447 C2 C1 H5 109.447
C3 C1 H4 109.447 C3 C1 H5 109.447
H4 C1 H5 106.102 H6 C2 H8 107.656
H6 C2 H9 107.656 H7 C3 H10 107.656
H7 C3 H11 107.656 H8 C2 H9 107.485
H10 C3 H11 107.485

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