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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

CCD/3-21G*


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 1.1971 0.9702   0.9702 1.1971 0.0000
C3 0.0000 -1.1971 0.9702   0.9702 -1.1971 0.0000
C4 1.1971 0.0000 -0.9702   -0.9702 0.0000 1.1971
C5 -1.1971 0.0000 -0.9702   -0.9702 0.0000 -1.1971
C6 0.0000 0.7535 2.2497   2.2497 0.7535 0.0000
C7 0.0000 -0.7535 2.2497   2.2497 -0.7535 0.0000
C8 0.7535 0.0000 -2.2497   -2.2497 0.0000 0.7535
C9 -0.7535 0.0000 -2.2497   -2.2497 0.0000 -0.7535
H10 0.0000 2.2245 0.6195   0.6195 2.2245 0.0000
H11 0.0000 -2.2245 0.6195   0.6195 -2.2245 0.0000
H12 2.2245 0.0000 -0.6195   -0.6195 0.0000 2.2245
H13 -2.2245 0.0000 -0.6195   -0.6195 0.0000 -2.2245
H14 0.0000 1.3647 3.1477   3.1477 1.3647 0.0000
H15 0.0000 -1.3647 3.1477   3.1477 -1.3647 0.0000
H16 1.3647 0.0000 -3.1477   -3.1477 0.0000 1.3647
H17 -1.3647 0.0000 -3.1477   -3.1477 0.0000 -1.3647
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5409 1.5409 1.5409 1.5409 2.3726 2.3726 2.3726 2.3726 2.3091 2.3091 2.3091 2.3091 3.4308 3.4308 3.4308 3.4308
C2 1.5409 2.3942 2.5751 2.5751 1.3543 2.3328 3.5169 3.5169 1.0856 3.4395 2.9846 2.9846 2.1840 3.3622 4.5003 4.5003
C3 1.5409 2.3942 2.5751 2.5751 2.3328 1.3543 3.5169 3.5169 3.4395 1.0856 2.9846 2.9846 3.3622 2.1840 4.5003 4.5003
C4 1.5409 2.5751 2.5751 2.3942 3.5169 3.5169 1.3543 2.3328 2.9846 2.9846 1.0856 3.4395 4.5003 4.5003 2.1840 3.3622
C5 1.5409 2.5751 2.5751 2.3942 3.5169 3.5169 2.3328 1.3543 2.9846 2.9846 3.4395 1.0856 4.5003 4.5003 3.3622 2.1840
C6 2.3726 1.3543 2.3328 3.5169 3.5169 1.5071 4.6239 4.6239 2.1958 3.3950 3.7079 3.7079 1.0863 2.3007 5.6181 5.6181
C7 2.3726 2.3328 1.3543 3.5169 3.5169 1.5071 4.6239 4.6239 3.3950 2.1958 3.7079 3.7079 2.3007 1.0863 5.6181 5.6181
C8 2.3726 3.5169 3.5169 1.3543 2.3328 4.6239 4.6239 1.5071 3.7079 3.7079 2.1958 3.3950 5.6181 5.6181 1.0863 2.3007
C9 2.3726 3.5169 3.5169 2.3328 1.3543 4.6239 4.6239 1.5071 3.7079 3.7079 3.3950 2.1958 5.6181 5.6181 2.3007 1.0863
H10 2.3091 1.0856 3.4395 2.9846 2.9846 2.1958 3.3950 3.7079 3.7079 4.4489 3.3810 3.3810 2.6705 4.3902 4.5828 4.5828
H11 2.3091 3.4395 1.0856 2.9846 2.9846 3.3950 2.1958 3.7079 3.7079 4.4489 3.3810 3.3810 4.3902 2.6705 4.5828 4.5828
H12 2.3091 2.9846 2.9846 1.0856 3.4395 3.7079 3.7079 2.1958 3.3950 3.3810 3.3810 4.4489 4.5828 4.5828 2.6705 4.3902
H13 2.3091 2.9846 2.9846 3.4395 1.0856 3.7079 3.7079 3.3950 2.1958 3.3810 3.3810 4.4489 4.5828 4.5828 4.3902 2.6705
H14 3.4308 2.1840 3.3622 4.5003 4.5003 1.0863 2.3007 5.6181 5.6181 2.6705 4.3902 4.5828 4.5828 2.7294 6.5847 6.5847
H15 3.4308 3.3622 2.1840 4.5003 4.5003 2.3007 1.0863 5.6181 5.6181 4.3902 2.6705 4.5828 4.5828 2.7294 6.5847 6.5847
H16 3.4308 4.5003 4.5003 2.1840 3.3622 5.6181 5.6181 1.0863 2.3007 4.5828 4.5828 2.6705 4.3902 6.5847 6.5847 2.7294
H17 3.4308 4.5003 4.5003 3.3622 2.1840 5.6181 5.6181 2.3007 1.0863 4.5828 4.5828 4.3902 2.6705 6.5847 6.5847 2.7294
Maximum atom distance is 6.5847Å 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 109.904 C1 C3 C7 109.904
C1 C4 C8 109.904 C1 C5 C9 109.904
C2 C1 C3 101.954 C2 C1 C4 113.355
C2 C1 C5 113.355 C2 C6 C7 109.119
C3 C1 C4 113.355 C3 C1 C5 113.355
C3 C7 C6 109.119 C4 C1 C5 101.954
C4 C8 C9 109.119 C5 C9 C8 109.119
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.129 C1 C3 H11 122.129
C1 C4 H12 122.129 C1 C5 H13 122.129
C2 C6 H14 126.643 C3 C7 H15 126.643
C4 C8 H16 126.643 C5 C9 H17 126.643
C6 C2 H10 127.967 C6 C7 H15 124.238
C7 C3 H11 127.967 C7 C6 H14 124.238
C8 C4 H12 127.967 C8 C9 H17 124.238
C9 C5 H13 127.967 C9 C8 H16 124.238

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