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Geometry for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene) 1A1 D2D

1910171554
InChI=1S/C9H8/c1-2-6-9(5-1)7-3-4-8-9/h1-8H INChIKey=CLZMRBFGNUYTSN-UHFFFAOYSA-N

MP2/6-311G**


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.0000 1.1805 0.9446   0.9446 1.1805 0.0000
C3 0.0000 -1.1805 0.9446   0.9446 -1.1805 0.0000
C4 1.1805 0.0000 -0.9446   -0.9446 0.0000 1.1805
C5 -1.1805 0.0000 -0.9446   -0.9446 0.0000 -1.1805
C6 0.0000 0.7359 2.2254   2.2254 0.7359 0.0000
C7 0.0000 -0.7359 2.2254   2.2254 -0.7359 0.0000
C8 0.7359 0.0000 -2.2254   -2.2254 0.0000 0.7359
C9 -0.7359 0.0000 -2.2254   -2.2254 0.0000 -0.7359
H10 0.0000 2.2074 0.5967   0.5967 2.2074 0.0000
H11 0.0000 -2.2074 0.5967   0.5967 -2.2074 0.0000
H12 2.2074 0.0000 -0.5967   -0.5967 0.0000 2.2074
H13 -2.2074 0.0000 -0.5967   -0.5967 0.0000 -2.2074
H14 0.0000 1.3569 3.1149   3.1149 1.3569 0.0000
H15 0.0000 -1.3569 3.1149   3.1149 -1.3569 0.0000
H16 1.3569 0.0000 -3.1149   -3.1149 0.0000 1.3569
H17 -1.3569 0.0000 -3.1149   -3.1149 0.0000 -1.3569
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5119 1.5119 1.5119 1.5119 2.3439 2.3439 2.3439 2.3439 2.2866 2.2866 2.2866 2.2866 3.3976 3.3976 3.3976 3.3976
C2 1.5119 2.3610 2.5211 2.5211 1.3558 2.3050 3.4618 3.4618 1.0842 3.4057 2.9397 2.9397 2.1775 3.3390 4.4401 4.4401
C3 1.5119 2.3610 2.5211 2.5211 2.3050 1.3558 3.4618 3.4618 3.4057 1.0842 2.9397 2.9397 3.3390 2.1775 4.4401 4.4401
C4 1.5119 2.5211 2.5211 2.3610 3.4618 3.4618 1.3558 2.3050 2.9397 2.9397 1.0842 3.4057 4.4401 4.4401 2.1775 3.3390
C5 1.5119 2.5211 2.5211 2.3610 3.4618 3.4618 2.3050 1.3558 2.9397 2.9397 3.4057 1.0842 4.4401 4.4401 3.3390 2.1775
C6 2.3439 1.3558 2.3050 3.4618 3.4618 1.4719 4.5708 4.5708 2.1949 3.3639 3.6576 3.6576 1.0848 2.2740 5.5589 5.5589
C7 2.3439 2.3050 1.3558 3.4618 3.4618 1.4719 4.5708 4.5708 3.3639 2.1949 3.6576 3.6576 2.2740 1.0848 5.5589 5.5589
C8 2.3439 3.4618 3.4618 1.3558 2.3050 4.5708 4.5708 1.4719 3.6576 3.6576 2.1949 3.3639 5.5589 5.5589 1.0848 2.2740
C9 2.3439 3.4618 3.4618 2.3050 1.3558 4.5708 4.5708 1.4719 3.6576 3.6576 3.3639 2.1949 5.5589 5.5589 2.2740 1.0848
H10 2.2866 1.0842 3.4057 2.9397 2.9397 2.1949 3.3639 3.6576 3.6576 4.4147 3.3420 3.3420 2.6579 4.3641 4.5265 4.5265
H11 2.2866 3.4057 1.0842 2.9397 2.9397 3.3639 2.1949 3.6576 3.6576 4.4147 3.3420 3.3420 4.3641 2.6579 4.5265 4.5265
H12 2.2866 2.9397 2.9397 1.0842 3.4057 3.6576 3.6576 2.1949 3.3639 3.3420 3.3420 4.4147 4.5265 4.5265 2.6579 4.3641
H13 2.2866 2.9397 2.9397 3.4057 1.0842 3.6576 3.6576 3.3639 2.1949 3.3420 3.3420 4.4147 4.5265 4.5265 4.3641 2.6579
H14 3.3976 2.1775 3.3390 4.4401 4.4401 1.0848 2.2740 5.5589 5.5589 2.6579 4.3641 4.5265 4.5265 2.7138 6.5186 6.5186
H15 3.3976 3.3390 2.1775 4.4401 4.4401 2.2740 1.0848 5.5589 5.5589 4.3641 2.6579 4.5265 4.5265 2.7138 6.5186 6.5186
H16 3.3976 4.4401 4.4401 2.1775 3.3390 5.5589 5.5589 1.0848 2.2740 4.5265 4.5265 2.6579 4.3641 6.5186 6.5186 2.7138
H17 3.3976 4.4401 4.4401 3.3390 2.1775 5.5589 5.5589 2.2740 1.0848 4.5265 4.5265 4.3641 2.6579 6.5186 6.5186 2.7138
Maximum atom distance is 6.5186Å between atoms H14 and H16.
picture of spiro[4.4]nona-1,3,6,8-tetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 109.523 C1 C3 C7 109.523
C1 C4 C8 109.523 C1 C5 C9 109.523
C2 C1 C3 102.669 C2 C1 C4 112.976
C2 C1 C5 112.976 C2 C6 C7 109.142
C3 C1 C4 112.976 C3 C1 C5 112.976
C3 C7 C6 109.142 C4 C1 C5 102.669
C4 C8 C9 109.142 C5 C9 C8 109.142
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.618 C1 C3 H11 122.618
C1 C4 H12 122.618 C1 C5 H13 122.618
C2 C6 H14 125.938 C3 C7 H15 125.938
C4 C8 H16 125.938 C5 C9 H17 125.938
C6 C2 H10 127.858 C6 C7 H15 124.920
C7 C3 H11 127.858 C7 C6 H14 124.920
C8 C4 H12 127.858 C8 C9 H17 124.920
C9 C5 H13 127.858 C9 C8 H16 124.920

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