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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-121G*


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 1.1889 0.9650   0.9650 1.1889 0.0000
C3 0.0000 -1.1889 0.9650   0.9650 -1.1889 0.0000
C4 1.1889 0.0000 -0.9650   -0.9650 0.0000 1.1889
C5 -1.1889 0.0000 -0.9650   -0.9650 0.0000 -1.1889
C6 0.0000 0.7426 2.2440   2.2440 0.7426 0.0000
C7 0.0000 -0.7426 2.2440   2.2440 -0.7426 0.0000
C8 0.7426 0.0000 -2.2440   -2.2440 0.0000 0.7426
C9 -0.7426 0.0000 -2.2440   -2.2440 0.0000 -0.7426
H10 0.0000 2.2202 0.6234   0.6234 2.2202 0.0000
H11 0.0000 -2.2202 0.6234   0.6234 -2.2202 0.0000
H12 2.2202 0.0000 -0.6234   -0.6234 0.0000 2.2202
H13 -2.2202 0.0000 -0.6234   -0.6234 0.0000 -2.2202
H14 0.0000 1.3616 3.1389   3.1389 1.3616 0.0000
H15 0.0000 -1.3616 3.1389   3.1389 -1.3616 0.0000
H16 1.3616 0.0000 -3.1389   -3.1389 0.0000 1.3616
H17 -1.3616 0.0000 -3.1389   -3.1389 0.0000 -1.3616
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5312 1.5312 1.5312 1.5312 2.3637 2.3637 2.3637 2.3637 2.3060 2.3060 2.3060 2.3060 3.4215 3.4215 3.4215 3.4215
C2 1.5312 2.3777 2.5597 2.5597 1.3546 2.3166 3.5018 3.5018 1.0864 3.4261 2.9775 2.9775 2.1807 3.3512 4.4844 4.4844
C3 1.5312 2.3777 2.5597 2.5597 2.3166 1.3546 3.5018 3.5018 3.4261 1.0864 2.9775 2.9775 3.3512 2.1807 4.4844 4.4844
C4 1.5312 2.5597 2.5597 2.3777 3.5018 3.5018 1.3546 2.3166 2.9775 2.9775 1.0864 3.4261 4.4844 4.4844 2.1807 3.3512
C5 1.5312 2.5597 2.5597 2.3777 3.5018 3.5018 2.3166 1.3546 2.9775 2.9775 3.4261 1.0864 4.4844 4.4844 3.3512 2.1807
C6 2.3637 1.3546 2.3166 3.5018 3.5018 1.4853 4.6092 4.6092 2.1931 3.3771 3.7017 3.7017 1.0881 2.2866 5.6019 5.6019
C7 2.3637 2.3166 1.3546 3.5018 3.5018 1.4853 4.6092 4.6092 3.3771 2.1931 3.7017 3.7017 2.2866 1.0881 5.6019 5.6019
C8 2.3637 3.5018 3.5018 1.3546 2.3166 4.6092 4.6092 1.4853 3.7017 3.7017 2.1931 3.3771 5.6019 5.6019 1.0881 2.2866
C9 2.3637 3.5018 3.5018 2.3166 1.3546 4.6092 4.6092 1.4853 3.7017 3.7017 3.3771 2.1931 5.6019 5.6019 2.2866 1.0881
H10 2.3060 1.0864 3.4261 2.9775 2.9775 2.1931 3.3771 3.7017 3.7017 4.4403 3.3783 3.3783 2.6580 4.3769 4.5758 4.5758
H11 2.3060 3.4261 1.0864 2.9775 2.9775 3.3771 2.1931 3.7017 3.7017 4.4403 3.3783 3.3783 4.3769 2.6580 4.5758 4.5758
H12 2.3060 2.9775 2.9775 1.0864 3.4261 3.7017 3.7017 2.1931 3.3771 3.3783 3.3783 4.4403 4.5758 4.5758 2.6580 4.3769
H13 2.3060 2.9775 2.9775 3.4261 1.0864 3.7017 3.7017 3.3771 2.1931 3.3783 3.3783 4.4403 4.5758 4.5758 4.3769 2.6580
H14 3.4215 2.1807 3.3512 4.4844 4.4844 1.0881 2.2866 5.6019 5.6019 2.6580 4.3769 4.5758 4.5758 2.7231 6.5665 6.5665
H15 3.4215 3.3512 2.1807 4.4844 4.4844 2.2866 1.0881 5.6019 5.6019 4.3769 2.6580 4.5758 4.5758 2.7231 6.5665 6.5665
H16 3.4215 4.4844 4.4844 2.1807 3.3512 5.6019 5.6019 1.0881 2.2866 4.5758 4.5758 2.6580 4.3769 6.5665 6.5665 2.7231
H17 3.4215 4.4844 4.4844 3.3512 2.1807 5.6019 5.6019 2.2866 1.0881 4.5758 4.5758 4.3769 2.6580 6.5665 6.5665 2.7231
Maximum atom distance is 6.5665Å 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 109.833 C1 C3 C7 109.833
C1 C4 C8 109.833 C1 C5 C9 109.833
C2 C1 C3 101.866 C2 C1 C4 113.402
C2 C1 C5 113.402 C2 C6 C7 109.234
C3 C1 C4 113.402 C3 C1 C5 113.402
C3 C7 C6 109.234 C4 C1 C5 101.866
C4 C8 C9 109.234 C5 C9 C8 109.234
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.604 C1 C3 H11 122.604
C1 C4 H12 122.604 C1 C5 H13 122.604
C2 C6 H14 126.098 C3 C7 H15 126.098
C4 C8 H16 126.098 C5 C9 H17 126.098
C6 C2 H10 127.563 C6 C7 H15 124.668
C7 C3 H11 127.563 C7 C6 H14 124.668
C8 C4 H12 127.563 C8 C9 H17 124.668
C9 C5 H13 127.563 C9 C8 H16 124.668

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