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Geometry for C8H6 (Pentalene) 1Ag C2H

1910171554
InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H INChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3521 1.0973 0.0000   -1.2267 -1.2359 0.0000
C2 2.1785 -0.1599 0.0000   -2.1831 -0.0744 0.0000
C3 1.3521 -1.2437 0.0000   -1.4776 1.0917 0.0000
C4 -1.3521 -1.0973 0.0000   1.2267 1.2359 0.0000
C5 -2.1785 0.1599 0.0000   2.1831 0.0744 0.0000
C6 -1.3521 1.2437 0.0000   1.4776 -1.0917 0.0000
C7 0.0392 0.7341 0.0000   0.0397 -0.7341 0.0000
C8 -0.0392 -0.7341 0.0000   -0.0397 0.7341 0.0000
H9 1.7786 2.1044 0.0000   -1.5429 -2.2828 0.0000
H10 3.2711 -0.1690 0.0000   -3.2704 -0.1824 0.0000
H11 1.6498 -2.2934 0.0000   -1.8861 2.1034 0.0000
H12 -1.7786 -2.1044 0.0000   1.5429 2.2828 0.0000
H13 -3.2711 0.1690 0.0000   3.2704 0.1824 0.0000
H14 -1.6498 2.2934 0.0000   1.8861 -2.1034 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.5046 2.3411 3.4827 3.6530 2.7082 1.3622 2.3000 1.0936 2.2992 3.4038 4.4780 4.7155 3.2314
C2 1.5046 1.3629 3.6530 4.3688 3.7994 2.3187 2.2908 2.2994 1.0926 2.1980 4.4091 5.4596 4.5470
C3 2.3411 1.3629 2.7082 3.7994 3.6742 2.3740 1.4816 3.3751 2.1995 1.0911 3.2469 4.8343 4.6393
C4 3.4827 3.6530 2.7082 1.5046 2.3411 2.3000 1.3622 4.4780 4.7155 3.2314 1.0936 2.2992 3.4038
C5 3.6530 4.3688 3.7994 1.5046 1.3629 2.2908 2.3187 4.4091 5.4596 4.5470 2.2994 1.0926 2.1980
C6 2.7082 3.7994 3.6742 2.3411 1.3629 1.4816 2.3740 3.2469 4.8343 4.6393 3.3751 2.1995 1.0911
C7 1.3622 2.3187 2.3740 2.3000 2.2908 1.4816 1.4704 2.2143 3.3558 3.4293 3.3707 3.3582 2.2987
C8 2.3000 2.2908 1.4816 1.3622 2.3187 2.3740 1.4704 3.3707 3.3582 2.2987 2.2143 3.3558 3.4293
H9 1.0936 2.2994 3.3751 4.4780 4.4091 3.2469 2.2143 3.3707 2.7196 4.3997 5.5106 5.4079 3.4336
H10 2.2992 1.0926 2.1995 4.7155 5.4596 4.8343 3.3558 3.3582 2.7196 2.6724 5.4079 6.5510 5.5027
H11 3.4038 2.1980 1.0911 3.2314 4.5470 4.6393 3.4293 2.2987 4.3997 2.6724 3.4336 5.5027 5.6504
H12 4.4780 4.4091 3.2469 1.0936 2.2994 3.3751 3.3707 2.2143 5.5106 5.4079 3.4336 2.7196 4.3997
H13 4.7155 5.4596 4.8343 2.2992 1.0926 2.1995 3.3582 3.3558 5.4079 6.5510 5.5027 2.7196 2.6724
H14 3.2314 4.5470 4.6393 3.4038 2.1980 1.0911 2.2987 3.4293 3.4336 5.5027 5.6504 4.3997 2.6724
Maximum atom distance is 6.5510Å between atoms H10 and H13.
picture of Pentalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 109.354 C1 C7 C6 144.421
C1 C7 C8 108.517 C2 C1 C7 107.855
C2 C3 C8 107.212 C3 C8 C4 144.421
C3 C8 C7 107.061 C4 C5 C6 109.354
C4 C8 C7 108.517 C5 C4 C8 107.855
C5 C6 C7 107.212 C6 C7 C8 107.061
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 123.794 C2 C1 H9 123.728
C2 C3 H11 126.837 C3 C2 H10 126.851
C4 C5 H13 123.794 C5 C4 H12 123.728
C5 C6 H14 126.837 C6 C5 H13 126.851
C7 C1 H9 128.418 C7 C6 H14 125.950
C8 C3 H11 125.950 C8 C4 H12 128.418

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