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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

HF/Def2TZVPP


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 1.1724 0.9612   0.9612 1.1724 0.0000
C3 0.0000 -1.1724 0.9612   0.9612 -1.1724 0.0000
C4 1.1724 0.0000 -0.9612   -0.9612 0.0000 1.1724
C5 -1.1724 0.0000 -0.9612   -0.9612 0.0000 -1.1724
C6 0.0000 0.7387 2.2099   2.2099 0.7387 0.0000
C7 0.0000 -0.7387 2.2099   2.2099 -0.7387 0.0000
C8 0.7387 0.0000 -2.2099   -2.2099 0.0000 0.7387
C9 -0.7387 0.0000 -2.2099   -2.2099 0.0000 -0.7387
H10 0.0000 2.1906 0.6300   0.6300 2.1906 0.0000
H11 0.0000 -2.1906 0.6300   0.6300 -2.1906 0.0000
H12 2.1906 0.0000 -0.6300   -0.6300 0.0000 2.1906
H13 -2.1906 0.0000 -0.6300   -0.6300 0.0000 -2.1906
H14 0.0000 1.3471 3.0920   3.0920 1.3471 0.0000
H15 0.0000 -1.3471 3.0920   3.0920 -1.3471 0.0000
H16 1.3471 0.0000 -3.0920   -3.0920 0.0000 1.3471
H17 -1.3471 0.0000 -3.0920   -3.0920 0.0000 -1.3471
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5160 1.5160 1.5160 1.5160 2.3300 2.3300 2.3300 2.3300 2.2794 2.2794 2.2794 2.2794 3.3727 3.3727 3.3727 3.3727
C2 1.5160 2.3448 2.5386 2.5386 1.3219 2.2828 3.4606 3.4606 1.0708 3.3793 2.9505 2.9505 2.1380 3.2997 4.4291 4.4291
C3 1.5160 2.3448 2.5386 2.5386 2.2828 1.3219 3.4606 3.4606 3.3793 1.0708 2.9505 2.9505 3.2997 2.1380 4.4291 4.4291
C4 1.5160 2.5386 2.5386 2.3448 3.4606 3.4606 1.3219 2.2828 2.9505 2.9505 1.0708 3.3793 4.4291 4.4291 2.1380 3.2997
C5 1.5160 2.5386 2.5386 2.3448 3.4606 3.4606 2.2828 1.3219 2.9505 2.9505 3.3793 1.0708 4.4291 4.4291 3.2997 2.1380
C6 2.3300 1.3219 2.2828 3.4606 3.4606 1.4773 4.5415 4.5415 2.1457 3.3282 3.6619 3.6619 1.0716 2.2646 5.5200 5.5200
C7 2.3300 2.2828 1.3219 3.4606 3.4606 1.4773 4.5415 4.5415 3.3282 2.1457 3.6619 3.6619 2.2646 1.0716 5.5200 5.5200
C8 2.3300 3.4606 3.4606 1.3219 2.2828 4.5415 4.5415 1.4773 3.6619 3.6619 2.1457 3.3282 5.5200 5.5200 1.0716 2.2646
C9 2.3300 3.4606 3.4606 2.2828 1.3219 4.5415 4.5415 1.4773 3.6619 3.6619 3.3282 2.1457 5.5200 5.5200 2.2646 1.0716
H10 2.2794 1.0708 3.3793 2.9505 2.9505 2.1457 3.3282 3.6619 3.6619 4.3813 3.3445 3.3445 2.6025 4.3101 4.5240 4.5240
H11 2.2794 3.3793 1.0708 2.9505 2.9505 3.3282 2.1457 3.6619 3.6619 4.3813 3.3445 3.3445 4.3101 2.6025 4.5240 4.5240
H12 2.2794 2.9505 2.9505 1.0708 3.3793 3.6619 3.6619 2.1457 3.3282 3.3445 3.3445 4.3813 4.5240 4.5240 2.6025 4.3101
H13 2.2794 2.9505 2.9505 3.3793 1.0708 3.6619 3.6619 3.3282 2.1457 3.3445 3.3445 4.3813 4.5240 4.5240 4.3101 2.6025
H14 3.3727 2.1380 3.2997 4.4291 4.4291 1.0716 2.2646 5.5200 5.5200 2.6025 4.3101 4.5240 4.5240 2.6941 6.4708 6.4708
H15 3.3727 3.2997 2.1380 4.4291 4.4291 2.2646 1.0716 5.5200 5.5200 4.3101 2.6025 4.5240 4.5240 2.6941 6.4708 6.4708
H16 3.3727 4.4291 4.4291 2.1380 3.2997 5.5200 5.5200 1.0716 2.2646 4.5240 4.5240 2.6025 4.3101 6.4708 6.4708 2.6941
H17 3.3727 4.4291 4.4291 3.2997 2.1380 5.5200 5.5200 2.2646 1.0716 4.5240 4.5240 4.3101 2.6025 6.4708 6.4708 2.6941
Maximum atom distance is 6.4708Å 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 110.192 C1 C3 C7 110.192
C1 C4 C8 110.192 C1 C5 C9 110.192
C2 C1 C3 101.307 C2 C1 C4 113.701
C2 C1 C5 113.701 C2 C6 C7 109.154
C3 C1 C4 113.701 C3 C1 C5 113.701
C3 C7 C6 109.154 C4 C1 C5 101.307
C4 C8 C9 109.154 C5 C9 C8 109.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.637 C1 C3 H11 122.637
C1 C4 H12 122.637 C1 C5 H13 122.637
C2 C6 H14 126.252 C3 C7 H15 126.252
C4 C8 H16 126.252 C5 C9 H17 126.252
C6 C2 H10 127.171 C6 C7 H15 124.593
C7 C3 H11 127.171 C7 C6 H14 124.593
C8 C4 H12 127.171 C8 C9 H17 124.593
C9 C5 H13 127.171 C9 C8 H16 124.593

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