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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

HSEh1PBE/6-31G(2df,p)


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 1.1750 0.9512   0.9512 1.1750 0.0000
C3 0.0000 -1.1750 0.9512   0.9512 -1.1750 0.0000
C4 1.1750 0.0000 -0.9512   -0.9512 0.0000 1.1750
C5 -1.1750 0.0000 -0.9512   -0.9512 0.0000 -1.1750
C6 0.0000 0.7330 2.2171   2.2171 0.7330 0.0000
C7 0.0000 -0.7330 2.2171   2.2171 -0.7330 0.0000
C8 0.7330 0.0000 -2.2171   -2.2171 0.0000 0.7330
C9 -0.7330 0.0000 -2.2171   -2.2171 0.0000 -0.7330
H10 0.0000 2.1998 0.6045   0.6045 2.1998 0.0000
H11 0.0000 -2.1998 0.6045   0.6045 -2.1998 0.0000
H12 2.1998 0.0000 -0.6045   -0.6045 0.0000 2.1998
H13 -2.1998 0.0000 -0.6045   -0.6045 0.0000 -2.1998
H14 0.0000 1.3487 3.1087   3.1087 1.3487 0.0000
H15 0.0000 -1.3487 3.1087   3.1087 -1.3487 0.0000
H16 1.3487 0.0000 -3.1087   -3.1087 0.0000 1.3487
H17 -1.3487 0.0000 -3.1087   -3.1087 0.0000 -1.3487
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5117 1.5117 1.5117 1.5117 2.3351 2.3351 2.3351 2.3351 2.2813 2.2813 2.2813 2.2813 3.3887 3.3887 3.3887 3.3887
C2 1.5117 2.3499 2.5259 2.5259 1.3408 2.2897 3.4577 3.4577 1.0818 3.3925 2.9393 2.9393 2.1645 3.3202 4.4365 4.4365
C3 1.5117 2.3499 2.5259 2.5259 2.2897 1.3408 3.4577 3.4577 3.3925 1.0818 2.9393 2.9393 3.3202 2.1645 4.4365 4.4365
C4 1.5117 2.5259 2.5259 2.3499 3.4577 3.4577 1.3408 2.2897 2.9393 2.9393 1.0818 3.3925 4.4365 4.4365 2.1645 3.3202
C5 1.5117 2.5259 2.5259 2.3499 3.4577 3.4577 2.2897 1.3408 2.9393 2.9393 3.3925 1.0818 4.4365 4.4365 3.3202 2.1645
C6 2.3351 1.3408 2.2897 3.4577 3.4577 1.4661 4.5537 4.5537 2.1798 3.3469 3.6521 3.6521 1.0836 2.2647 5.5426 5.5426
C7 2.3351 2.2897 1.3408 3.4577 3.4577 1.4661 4.5537 4.5537 3.3469 2.1798 3.6521 3.6521 2.2647 1.0836 5.5426 5.5426
C8 2.3351 3.4577 3.4577 1.3408 2.2897 4.5537 4.5537 1.4661 3.6521 3.6521 2.1798 3.3469 5.5426 5.5426 1.0836 2.2647
C9 2.3351 3.4577 3.4577 2.2897 1.3408 4.5537 4.5537 1.4661 3.6521 3.6521 3.3469 2.1798 5.5426 5.5426 2.2647 1.0836
H10 2.2813 1.0818 3.3925 2.9393 2.9393 2.1798 3.3469 3.6521 3.6521 4.3995 3.3376 3.3376 2.6449 4.3431 4.5218 4.5218
H11 2.2813 3.3925 1.0818 2.9393 2.9393 3.3469 2.1798 3.6521 3.6521 4.3995 3.3376 3.3376 4.3431 2.6449 4.5218 4.5218
H12 2.2813 2.9393 2.9393 1.0818 3.3925 3.6521 3.6521 2.1798 3.3469 3.3376 3.3376 4.3995 4.5218 4.5218 2.6449 4.3431
H13 2.2813 2.9393 2.9393 3.3925 1.0818 3.6521 3.6521 3.3469 2.1798 3.3376 3.3376 4.3995 4.5218 4.5218 4.3431 2.6449
H14 3.3887 2.1645 3.3202 4.4365 4.4365 1.0836 2.2647 5.5426 5.5426 2.6449 4.3431 4.5218 4.5218 2.6974 6.5034 6.5034
H15 3.3887 3.3202 2.1645 4.4365 4.4365 2.2647 1.0836 5.5426 5.5426 4.3431 2.6449 4.5218 4.5218 2.6974 6.5034 6.5034
H16 3.3887 4.4365 4.4365 2.1645 3.3202 5.5426 5.5426 1.0836 2.2647 4.5218 4.5218 2.6449 4.3431 6.5034 6.5034 2.6974
H17 3.3887 4.4365 4.4365 3.3202 2.1645 5.5426 5.5426 2.2647 1.0836 4.5218 4.5218 4.3431 2.6449 6.5034 6.5034 2.6974
Maximum atom distance is 6.5034Å 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 109.748 C1 C3 C7 109.748
C1 C4 C8 109.748 C1 C5 C9 109.748
C2 C1 C3 102.016 C2 C1 C4 113.323
C2 C1 C5 113.323 C2 C6 C7 109.244
C3 C1 C4 113.323 C3 C1 C5 113.323
C3 C7 C6 109.244 C4 C1 C5 102.016
C4 C8 C9 109.244 C5 C9 C8 109.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.320 C1 C3 H11 122.320
C1 C4 H12 122.320 C1 C5 H13 122.320
C2 C6 H14 126.131 C3 C7 H15 126.131
C4 C8 H16 126.131 C5 C9 H17 126.131
C6 C2 H10 127.932 C6 C7 H15 124.624
C7 C3 H11 127.932 C7 C6 H14 124.624
C8 C4 H12 127.932 C8 C9 H17 124.624
C9 C5 H13 127.932 C9 C8 H16 124.624

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