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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

BLYP/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3543 1.0966 0.0000   -1.2357 -1.2287 0.0000
C2 2.1823 -0.1684 0.0000   -2.1881 -0.0546 0.0000
C3 1.3543 -1.2488 0.0000   -1.4743 1.1045 0.0000
C4 -1.3543 -1.0966 0.0000   1.2357 1.2287 0.0000
C5 -2.1823 0.1684 0.0000   2.1881 0.0546 0.0000
C6 -1.3543 1.2488 0.0000   1.4743 -1.1045 0.0000
C7 0.0422 0.7364 0.0000   0.0330 -0.7369 0.0000
C8 -0.0422 -0.7364 0.0000   -0.0330 0.7369 0.0000
H9 1.7800 2.0988 0.0000   -1.5572 -2.2690 0.0000
H10 3.2702 -0.1806 0.0000   -3.2716 -0.1531 0.0000
H11 1.6499 -2.2942 0.0000   -1.8748 2.1144 0.0000
H12 -1.7800 -2.0988 0.0000   1.5572 2.2690 0.0000
H13 -3.2702 0.1806 0.0000   3.2716 0.1531 0.0000
H14 -1.6499 2.2942 0.0000   1.8748 -2.1144 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.5119 2.3453 3.4852 3.6564 2.7128 1.3607 2.3043 1.0888 2.3026 3.4036 4.4759 4.7143 3.2341
C2 1.5119 1.3612 3.6564 4.3776 3.8100 2.3235 2.2959 2.3026 1.0879 2.1915 4.4075 5.4636 4.5552
C3 2.3453 1.3612 2.7128 3.8100 3.6843 2.3796 1.4875 3.3745 2.1935 1.0864 3.2475 4.8403 4.6452
C4 3.4852 3.6564 2.7128 1.5119 2.3453 2.3043 1.3607 4.4759 4.7143 3.2341 1.0888 2.3026 3.4036
C5 3.6564 4.3776 3.8100 1.5119 1.3612 2.2959 2.3235 4.4075 5.4636 4.5552 2.3026 1.0879 2.1915
C6 2.7128 3.8100 3.6843 2.3453 1.3612 1.4875 2.3796 3.2475 4.8403 4.6452 3.3745 2.1935 1.0864
C7 1.3607 2.3235 2.3796 2.3043 2.2959 1.4875 1.4752 2.2082 3.3557 3.4306 3.3702 3.3587 2.3000
C8 2.3043 2.2959 1.4875 1.3607 2.3235 2.3796 1.4752 3.3702 3.3587 2.3000 2.2082 3.3557 3.4306
H9 1.0888 2.3026 3.3745 4.4759 4.4075 3.2475 2.2082 3.3702 2.7233 4.3949 5.5039 5.4022 3.4355
H10 2.3026 1.0879 2.1935 4.7143 5.4636 4.8403 3.3557 3.3587 2.7233 2.6632 5.4022 6.5503 5.5075
H11 3.4036 2.1915 1.0864 3.2341 4.5552 4.6452 3.4306 2.3000 4.3949 2.6632 3.4355 5.5075 5.6518
H12 4.4759 4.4075 3.2475 1.0888 2.3026 3.3745 3.3702 2.2082 5.5039 5.4022 3.4355 2.7233 4.3949
H13 4.7143 5.4636 4.8403 2.3026 1.0879 2.1935 3.3587 3.3557 5.4022 6.5503 5.5075 2.7233 2.6632
H14 3.2341 4.5552 4.6452 3.4036 2.1915 1.0864 2.3000 3.4306 3.4355 5.5075 5.6518 4.3949 2.6632
Maximum atom distance is 6.5503Å 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 109.325 C1 C7 C6 144.500
C1 C7 C8 108.629 C2 C1 C7 107.857
C2 C3 C8 107.318 C3 C8 C4 144.500
C3 C8 C7 106.871 C4 C5 C6 109.325
C4 C8 C7 108.629 C5 C4 C8 107.857
C5 C6 C7 107.318 C6 C7 C8 106.871
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 123.853 C2 C1 H9 123.778
C2 C3 H11 126.743 C3 C2 H10 126.822
C4 C5 H13 123.853 C5 C4 H12 123.778
C5 C6 H14 126.743 C6 C5 H13 126.822
C7 C1 H9 128.365 C7 C6 H14 125.939
C8 C3 H11 125.939 C8 C4 H12 128.365

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