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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

PBEPBE/6-31+G**


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 1.1857 0.9569   1.1857 0.9569 0.0000
C3 0.0000 -1.1857 0.9569   -1.1857 0.9569 0.0000
C4 1.1857 0.0000 -0.9569   0.0000 -0.9569 1.1857
C5 -1.1857 0.0000 -0.9569   0.0000 -0.9569 -1.1857
C6 0.0000 0.7361 2.2391   0.7361 2.2391 0.0000
C7 0.0000 -0.7361 2.2391   -0.7361 2.2391 0.0000
C8 0.7361 0.0000 -2.2391   0.0000 -2.2391 0.7361
C9 -0.7361 0.0000 -2.2391   0.0000 -2.2391 -0.7361
H10 0.0000 2.2196 0.6086   2.2196 0.6086 0.0000
H11 0.0000 -2.2196 0.6086   -2.2196 0.6086 0.0000
H12 2.2196 0.0000 -0.6086   0.0000 -0.6086 2.2196
H13 -2.2196 0.0000 -0.6086   0.0000 -0.6086 -2.2196
H14 0.0000 1.3589 3.1370   1.3589 3.1370 0.0000
H15 0.0000 -1.3589 3.1370   -1.3589 3.1370 0.0000
H16 1.3589 0.0000 -3.1370   0.0000 -3.1370 1.3589
H17 -1.3589 0.0000 -3.1370   0.0000 -3.1370 -1.3589
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5237 1.5237 1.5237 1.5237 2.3570 2.3570 2.3570 2.3570 2.3015 2.3015 2.3015 2.3015 3.4187 3.4187 3.4187 3.4187
C2 1.5237 2.3714 2.5445 2.5445 1.3588 2.3103 3.4875 3.4875 1.0910 3.4231 2.9637 2.9637 2.1870 3.3508 4.4736 4.4736
C3 1.5237 2.3714 2.5445 2.5445 2.3103 1.3588 3.4875 3.4875 3.4231 1.0910 2.9637 2.9637 3.3508 2.1870 4.4736 4.4736
C4 1.5237 2.5445 2.5445 2.3714 3.4875 3.4875 1.3588 2.3103 2.9637 2.9637 1.0910 3.4231 4.4736 4.4736 2.1870 3.3508
C5 1.5237 2.5445 2.5445 2.3714 3.4875 3.4875 2.3103 1.3588 2.9637 2.9637 3.4231 1.0910 4.4736 4.4736 3.3508 2.1870
C6 2.3570 1.3588 2.3103 3.4875 3.4875 1.4721 4.5976 4.5976 2.2044 3.3756 3.6848 3.6848 1.0928 2.2793 5.5939 5.5939
C7 2.3570 2.3103 1.3588 3.4875 3.4875 1.4721 4.5976 4.5976 3.3756 2.2044 3.6848 3.6848 2.2793 1.0928 5.5939 5.5939
C8 2.3570 3.4875 3.4875 1.3588 2.3103 4.5976 4.5976 1.4721 3.6848 3.6848 2.2044 3.3756 5.5939 5.5939 1.0928 2.2793
C9 2.3570 3.4875 3.4875 2.3103 1.3588 4.5976 4.5976 1.4721 3.6848 3.6848 3.3756 2.2044 5.5939 5.5939 2.2793 1.0928
H10 2.3015 1.0910 3.4231 2.9637 2.9637 2.2044 3.3756 3.6848 3.6848 4.4392 3.3667 3.3667 2.6709 4.3816 4.5610 4.5610
H11 2.3015 3.4231 1.0910 2.9637 2.9637 3.3756 2.2044 3.6848 3.6848 4.4392 3.3667 3.3667 4.3816 2.6709 4.5610 4.5610
H12 2.3015 2.9637 2.9637 1.0910 3.4231 3.6848 3.6848 2.2044 3.3756 3.3667 3.3667 4.4392 4.5610 4.5610 2.6709 4.3816
H13 2.3015 2.9637 2.9637 3.4231 1.0910 3.6848 3.6848 3.3756 2.2044 3.3667 3.3667 4.4392 4.5610 4.5610 4.3816 2.6709
H14 3.4187 2.1870 3.3508 4.4736 4.4736 1.0928 2.2793 5.5939 5.5939 2.6709 4.3816 4.5610 4.5610 2.7178 6.5618 6.5618
H15 3.4187 3.3508 2.1870 4.4736 4.4736 2.2793 1.0928 5.5939 5.5939 4.3816 2.6709 4.5610 4.5610 2.7178 6.5618 6.5618
H16 3.4187 4.4736 4.4736 2.1870 3.3508 5.5939 5.5939 1.0928 2.2793 4.5610 4.5610 2.6709 4.3816 6.5618 6.5618 2.7178
H17 3.4187 4.4736 4.4736 3.3508 2.1870 5.5939 5.5939 2.2793 1.0928 4.5610 4.5610 4.3816 2.6709 6.5618 6.5618 2.7178
Maximum atom distance is 6.5618Å 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 109.581 C1 C3 C7 109.581
C1 C4 C8 109.581 C1 C5 C9 109.581
C2 C1 C3 102.190 C2 C1 C4 113.230
C2 C1 C5 113.230 C2 C6 C7 109.324
C3 C1 C4 113.230 C3 C1 C5 113.230
C3 C7 C6 109.324 C4 C1 C5 102.190
C4 C8 C9 109.324 C5 C9 C8 109.324
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.476 C1 C3 H11 122.476
C1 C4 H12 122.476 C1 C5 H13 122.476
C2 C6 H14 125.928 C3 C7 H15 125.928
C4 C8 H16 125.928 C5 C9 H17 125.928
C6 C2 H10 127.943 C6 C7 H15 124.747
C7 C3 H11 127.943 C7 C6 H14 124.747
C8 C4 H12 127.943 C8 C9 H17 124.747
C9 C5 H13 127.943 C9 C8 H16 124.747

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