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Geometry for C6H6 (Trimethylenecycopropane) 1A' D3H

1910171554
InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2 INChIKey=UPWZWQGQRNPKTE-UHFFFAOYSA-N

MP2=FULL/6-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8505 0.0000   -0.5131 0.6783 0.0000
C2 0.7365 -0.4252 0.0000   0.8440 0.1052 0.0000
C3 -0.7365 -0.4252 0.0000   -0.3308 -0.7835 0.0000
C4 0.0000 2.1984 0.0000   -1.3263 1.7532 0.0000
C5 1.9039 -1.0992 0.0000   2.1815 0.2720 0.0000
C6 -1.9039 -1.0992 0.0000   -0.8552 -2.0252 0.0000
H7 -0.9292 2.7684 0.0000   -2.4112 1.6472 0.0000
H8 0.9292 2.7684 0.0000   -0.9292 2.7684 0.0000
H9 2.8620 -0.5795 0.0000   2.6321 1.2645 0.0000
H10 1.9329 -2.1889 0.0000   2.8621 -0.5795 0.0000
H11 -1.9329 -2.1889 0.0000   -0.2209 -2.9118 0.0000
H12 -2.8620 -0.5795 0.0000   -1.9329 -2.1889 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4731 1.4731 1.3479 2.7251 2.7251 2.1311 2.1311 3.1994 3.6019 3.6019 3.1994
C2 1.4731 1.4731 2.7251 1.3479 2.7251 3.6019 3.1994 2.1311 2.1311 3.1994 3.6019
C3 1.4731 1.4731 2.7251 2.7251 1.3479 3.1994 3.6019 3.6019 3.1994 2.1311 2.1311
C4 1.3479 2.7251 2.7251 3.8077 3.8077 1.0900 1.0900 3.9885 4.7942 4.7942 3.9885
C5 2.7251 1.3479 2.7251 3.8077 3.8077 4.7942 3.9885 1.0900 1.0900 3.9885 4.7942
C6 2.7251 2.7251 1.3479 3.8077 3.8077 3.9885 4.7942 4.7942 3.9885 1.0900 1.0900
H7 2.1311 3.6019 3.1994 1.0900 4.7942 3.9885 1.8583 5.0578 5.7241 5.0578 3.8658
H8 2.1311 3.1994 3.6019 1.0900 3.9885 4.7942 1.8583 3.8658 5.0578 5.7241 5.0578
H9 3.1994 2.1311 3.6019 3.9885 1.0900 4.7942 5.0578 3.8658 1.8583 5.0578 5.7241
H10 3.6019 2.1311 3.1994 4.7942 1.0900 3.9885 5.7241 5.0578 1.8583 3.8658 5.0578
H11 3.6019 3.1994 2.1311 4.7942 3.9885 1.0900 5.0578 5.7241 5.0578 3.8658 1.8583
H12 3.1994 3.6019 2.1311 3.9885 4.7942 1.0900 3.8658 5.0578 5.7241 5.0578 1.8583
Maximum atom distance is 5.7241Å between atoms H9 and H12.
picture of Trimethylenecycopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C2 C5 150.000
C1 C3 C2 60.000 C1 C3 C6 150.000
C2 C1 C3 60.000 C2 C1 C4 150.000
C2 C3 C6 150.000 C3 C1 C4 150.000
C3 C2 C5 150.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H7 121.525 C1 C4 H8 121.525
C2 C5 H9 121.525 C2 C5 H10 121.525
C3 C6 H11 121.525 C3 C6 H12 121.525
H7 C4 H8 116.950 H9 C5 H10 116.950
H11 C6 H12 116.950

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