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Geometry for C3H8 (Propane) 1A1 C2V

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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5948   0.0000 0.5948 0.0000
C2 0.0000 1.2917 -0.2637   1.2917 -0.2637 0.0000
C3 0.0000 -1.2917 -0.2637   -1.2917 -0.2637 0.0000
H4 0.8813 0.0000 1.2552   0.0000 1.2552 0.8813
H5 -0.8813 0.0000 1.2552   0.0000 1.2552 -0.8813
H6 0.0000 2.1921 0.3662   2.1921 0.3662 0.0000
H7 0.0000 -2.1921 0.3662   -2.1921 0.3662 0.0000
H8 0.8877 1.3339 -0.9117   1.3339 -0.9117 0.8877
H9 -0.8877 1.3339 -0.9117   1.3339 -0.9117 -0.8877
H10 -0.8877 -1.3339 -0.9117   -1.3339 -0.9117 -0.8877
H11 0.8877 -1.3339 -0.9117   -1.3339 -0.9117 0.8877
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5510 1.5510 1.1013 1.1013 2.2040 2.2040 2.1993 2.1993 2.1993 2.1993
C2 1.5510 2.5834 2.1800 2.1800 1.0989 3.5403 1.0998 1.0998 2.8463 2.8463
C3 1.5510 2.5834 2.1800 2.1800 3.5403 1.0989 2.8463 2.8463 1.0998 1.0998
H4 1.1013 2.1800 2.1800 1.7626 2.5244 2.5244 2.5445 3.0990 3.0990 2.5445
H5 1.1013 2.1800 2.1800 1.7626 2.5244 2.5244 3.0990 2.5445 2.5445 3.0990
H6 2.2040 1.0989 3.5403 2.5244 2.5244 4.3843 1.7770 1.7770 3.8541 3.8541
H7 2.2040 3.5403 1.0989 2.5244 2.5244 4.3843 3.8541 3.8541 1.7770 1.7770
H8 2.1993 1.0998 2.8463 2.5445 3.0990 1.7770 3.8541 1.7754 3.2046 2.6678
H9 2.1993 1.0998 2.8463 3.0990 2.5445 1.7770 3.8541 1.7754 2.6678 3.2046
H10 2.1993 2.8463 1.0998 3.0990 2.5445 3.8541 1.7770 3.2046 2.6678 1.7754
H11 2.1993 2.8463 1.0998 2.5445 3.0990 3.8541 1.7770 2.6678 3.2046 1.7754
Maximum atom distance is 4.3843Å 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 112.781
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.413 C1 C2 H8 110.981
C1 C2 H9 110.981 C1 C3 H7 111.413
C1 C3 H10 110.981 C1 C3 H11 110.981
C2 C1 H4 109.387 C2 C1 H5 109.387
C3 C1 H4 109.387 C3 C1 H5 109.387
H4 C1 H5 106.306 H6 C2 H8 107.834
H6 C2 H9 107.834 H7 C3 H10 107.834
H7 C3 H11 107.834 H8 C2 H9 107.633
H10 C3 H11 107.633

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