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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

MP2=FULL/cc-pVDZ


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 1.1832 0.9474   0.9474 1.1832 0.0000
C3 0.0000 -1.1832 0.9474   0.9474 -1.1832 0.0000
C4 1.1832 0.0000 -0.9474   -0.9474 0.0000 1.1832
C5 -1.1832 0.0000 -0.9474   -0.9474 0.0000 -1.1832
C6 0.0000 0.7372 2.2353   2.2353 0.7372 0.0000
C7 0.0000 -0.7372 2.2353   2.2353 -0.7372 0.0000
C8 0.7372 0.0000 -2.2353   -2.2353 0.0000 0.7372
C9 -0.7372 0.0000 -2.2353   -2.2353 0.0000 -0.7372
H10 0.0000 2.2188 0.6008   0.6008 2.2188 0.0000
H11 0.0000 -2.2188 0.6008   0.6008 -2.2188 0.0000
H12 2.2188 0.0000 -0.6008   -0.6008 0.0000 2.2188
H13 -2.2188 0.0000 -0.6008   -0.6008 0.0000 -2.2188
H14 0.0000 1.3645 3.1300   3.1300 1.3645 0.0000
H15 0.0000 -1.3645 3.1300   3.1300 -1.3645 0.0000
H16 1.3645 0.0000 -3.1300   -3.1300 0.0000 1.3645
H17 -1.3645 0.0000 -3.1300   -3.1300 0.0000 -1.3645
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5158 1.5158 1.5158 1.5158 2.3537 2.3537 2.3537 2.3537 2.2987 2.2987 2.2987 2.2987 3.4145 3.4145 3.4145 3.4145
C2 1.5158 2.3664 2.5279 2.5279 1.3629 2.3123 3.4746 3.4746 1.0920 3.4196 2.9530 2.9530 2.1901 3.3548 4.4595 4.4595
C3 1.5158 2.3664 2.5279 2.5279 2.3123 1.3629 3.4746 3.4746 3.4196 1.0920 2.9530 2.9530 3.3548 2.1901 4.4595 4.4595
C4 1.5158 2.5279 2.5279 2.3664 3.4746 3.4746 1.3629 2.3123 2.9530 2.9530 1.0920 3.4196 4.4595 4.4595 2.1901 3.3548
C5 1.5158 2.5279 2.5279 2.3664 3.4746 3.4746 2.3123 1.3629 2.9530 2.9530 3.4196 1.0920 4.4595 4.4595 3.3548 2.1901
C6 2.3537 1.3629 2.3123 3.4746 3.4746 1.4745 4.5905 4.5905 2.2060 3.3778 3.6756 3.6756 1.0927 2.2843 5.5850 5.5850
C7 2.3537 2.3123 1.3629 3.4746 3.4746 1.4745 4.5905 4.5905 3.3778 2.2060 3.6756 3.6756 2.2843 1.0927 5.5850 5.5850
C8 2.3537 3.4746 3.4746 1.3629 2.3123 4.5905 4.5905 1.4745 3.6756 3.6756 2.2060 3.3778 5.5850 5.5850 1.0927 2.2843
C9 2.3537 3.4746 3.4746 2.3123 1.3629 4.5905 4.5905 1.4745 3.6756 3.6756 3.3778 2.2060 5.5850 5.5850 2.2843 1.0927
H10 2.2987 1.0920 3.4196 2.9530 2.9530 2.2060 3.3778 3.6756 3.6756 4.4376 3.3600 3.3600 2.6696 4.3860 4.5502 4.5502
H11 2.2987 3.4196 1.0920 2.9530 2.9530 3.3778 2.2060 3.6756 3.6756 4.4376 3.3600 3.3600 4.3860 2.6696 4.5502 4.5502
H12 2.2987 2.9530 2.9530 1.0920 3.4196 3.6756 3.6756 2.2060 3.3778 3.3600 3.3600 4.4376 4.5502 4.5502 2.6696 4.3860
H13 2.2987 2.9530 2.9530 3.4196 1.0920 3.6756 3.6756 3.3778 2.2060 3.3600 3.3600 4.4376 4.5502 4.5502 4.3860 2.6696
H14 3.4145 2.1901 3.3548 4.4595 4.4595 1.0927 2.2843 5.5850 5.5850 2.6696 4.3860 4.5502 4.5502 2.7290 6.5507 6.5507
H15 3.4145 3.3548 2.1901 4.4595 4.4595 2.2843 1.0927 5.5850 5.5850 4.3860 2.6696 4.5502 4.5502 2.7290 6.5507 6.5507
H16 3.4145 4.4595 4.4595 2.1901 3.3548 5.5850 5.5850 1.0927 2.2843 4.5502 4.5502 2.6696 4.3860 6.5507 6.5507 2.7290
H17 3.4145 4.4595 4.4595 3.3548 2.1901 5.5850 5.5850 2.2843 1.0927 4.5502 4.5502 4.3860 2.6696 6.5507 6.5507 2.7290
Maximum atom distance is 6.5507Å 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 109.586 C1 C3 C7 109.586
C1 C4 C8 109.586 C1 C5 C9 109.586
C2 C1 C3 102.629 C2 C1 C4 112.997
C2 C1 C5 112.997 C2 C6 C7 109.100
C3 C1 C4 112.997 C3 C1 C5 112.997
C3 C7 C6 109.100 C4 C1 C5 102.629
C4 C8 C9 109.100 C5 C9 C8 109.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.809 C1 C3 H11 122.809
C1 C4 H12 122.809 C1 C5 H13 122.809
C2 C6 H14 125.867 C3 C7 H15 125.867
C4 C8 H16 125.867 C5 C9 H17 125.867
C6 C2 H10 127.605 C6 C7 H15 125.033
C7 C3 H11 127.605 C7 C6 H14 125.033
C8 C4 H12 127.605 C8 C9 H17 125.033
C9 C5 H13 127.605 C9 C8 H16 125.033

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