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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

B3LYP/CEP-31G


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 1.2001 0.9702   0.9702 1.2001 0.0000
C3 0.0000 -1.2001 0.9702   0.9702 -1.2001 0.0000
C4 1.2001 0.0000 -0.9702   -0.9702 0.0000 1.2001
C5 -1.2001 0.0000 -0.9702   -0.9702 0.0000 -1.2001
C6 0.0000 0.7483 2.2714   2.2714 0.7483 0.0000
C7 0.0000 -0.7483 2.2714   2.2714 -0.7483 0.0000
C8 0.7483 0.0000 -2.2714   -2.2714 0.0000 0.7483
C9 -0.7483 0.0000 -2.2714   -2.2714 0.0000 -0.7483
H10 0.0000 2.2329 0.6241   0.6241 2.2329 0.0000
H11 0.0000 -2.2329 0.6241   0.6241 -2.2329 0.0000
H12 2.2329 0.0000 -0.6241   -0.6241 0.0000 2.2329
H13 -2.2329 0.0000 -0.6241   -0.6241 0.0000 -2.2329
H14 0.0000 1.3694 3.1679   3.1679 1.3694 0.0000
H15 0.0000 -1.3694 3.1679   3.1679 -1.3694 0.0000
H16 1.3694 0.0000 -3.1679   -3.1679 0.0000 1.3694
H17 -1.3694 0.0000 -3.1679   -3.1679 0.0000 -1.3694
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5433 1.5433 1.5433 1.5433 2.3915 2.3915 2.3915 2.3915 2.3185 2.3185 2.3185 2.3185 3.4513 3.4513 3.4513 3.4513
C2 1.5433 2.4003 2.5780 2.5780 1.3774 2.3430 3.5368 3.5368 1.0892 3.4504 2.9947 2.9947 2.2042 3.3812 4.5211 4.5211
C3 1.5433 2.4003 2.5780 2.5780 2.3430 1.3774 3.5368 3.5368 3.4504 1.0892 2.9947 2.9947 3.3812 2.2042 4.5211 4.5211
C4 1.5433 2.5780 2.5780 2.4003 3.5368 3.5368 1.3774 2.3430 2.9947 2.9947 1.0892 3.4504 4.5211 4.5211 2.2042 3.3812
C5 1.5433 2.5780 2.5780 2.4003 3.5368 3.5368 2.3430 1.3774 2.9947 2.9947 3.4504 1.0892 4.5211 4.5211 3.3812 2.2042
C6 2.3915 1.3774 2.3430 3.5368 3.5368 1.4967 4.6645 4.6645 2.2175 3.4061 3.7323 3.7323 1.0906 2.2997 5.6588 5.6588
C7 2.3915 2.3430 1.3774 3.5368 3.5368 1.4967 4.6645 4.6645 3.4061 2.2175 3.7323 3.7323 2.2997 1.0906 5.6588 5.6588
C8 2.3915 3.5368 3.5368 1.3774 2.3430 4.6645 4.6645 1.4967 3.7323 3.7323 2.2175 3.4061 5.6588 5.6588 1.0906 2.2997
C9 2.3915 3.5368 3.5368 2.3430 1.3774 4.6645 4.6645 1.4967 3.7323 3.7323 3.4061 2.2175 5.6588 5.6588 2.2997 1.0906
H10 2.3185 1.0892 3.4504 2.9947 2.9947 2.2175 3.4061 3.7323 3.7323 4.4658 3.3956 3.3956 2.6864 4.4100 4.6088 4.6088
H11 2.3185 3.4504 1.0892 2.9947 2.9947 3.4061 2.2175 3.7323 3.7323 4.4658 3.3956 3.3956 4.4100 2.6864 4.6088 4.6088
H12 2.3185 2.9947 2.9947 1.0892 3.4504 3.7323 3.7323 2.2175 3.4061 3.3956 3.3956 4.4658 4.6088 4.6088 2.6864 4.4100
H13 2.3185 2.9947 2.9947 3.4504 1.0892 3.7323 3.7323 3.4061 2.2175 3.3956 3.3956 4.4658 4.6088 4.6088 4.4100 2.6864
H14 3.4513 2.2042 3.3812 4.5211 4.5211 1.0906 2.2997 5.6588 5.6588 2.6864 4.4100 4.6088 4.6088 2.7388 6.6253 6.6253
H15 3.4513 3.3812 2.2042 4.5211 4.5211 2.2997 1.0906 5.6588 5.6588 4.4100 2.6864 4.6088 4.6088 2.7388 6.6253 6.6253
H16 3.4513 4.5211 4.5211 2.2042 3.3812 5.6588 5.6588 1.0906 2.2997 4.6088 4.6088 2.6864 4.4100 6.6253 6.6253 2.7388
H17 3.4513 4.5211 4.5211 3.3812 2.2042 5.6588 5.6588 2.2997 1.0906 4.6088 4.6088 4.4100 2.6864 6.6253 6.6253 2.7388
Maximum atom distance is 6.6253Å 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 109.805 C1 C3 C7 109.805
C1 C4 C8 109.805 C1 C5 C9 109.805
C2 C1 C3 102.095 C2 C1 C4 113.281
C2 C1 C5 113.281 C2 C6 C7 109.147
C3 C1 C4 113.281 C3 C1 C5 113.281
C3 C7 C6 109.147 C4 C1 C5 102.095
C4 C8 C9 109.147 C5 C9 C8 109.147
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.522 C1 C3 H11 122.522
C1 C4 H12 122.522 C1 C5 H13 122.522
C2 C6 H14 126.139 C3 C7 H15 126.139
C4 C8 H16 126.139 C5 C9 H17 126.139
C6 C2 H10 127.673 C6 C7 H15 124.713
C7 C3 H11 127.673 C7 C6 H14 124.713
C8 C4 H12 127.673 C8 C9 H17 124.713
C9 C5 H13 127.673 C9 C8 H16 124.713

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