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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/Def2TZVPP


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 1.1749 0.9486   0.9486 1.1749 0.0000
C3 0.0000 -1.1749 0.9486   0.9486 -1.1749 0.0000
C4 1.1749 0.0000 -0.9486   -0.9486 0.0000 1.1749
C5 -1.1749 0.0000 -0.9486   -0.9486 0.0000 -1.1749
C6 0.0000 0.7357 2.2226   2.2226 0.7357 0.0000
C7 0.0000 -0.7357 2.2226   2.2226 -0.7357 0.0000
C8 0.7357 0.0000 -2.2226   -2.2226 0.0000 0.7357
C9 -0.7357 0.0000 -2.2226   -2.2226 0.0000 -0.7357
H10 0.0000 2.1980 0.6034   0.6034 2.1980 0.0000
H11 0.0000 -2.1980 0.6034   0.6034 -2.1980 0.0000
H12 2.1980 0.0000 -0.6034   -0.6034 0.0000 2.1980
H13 -2.1980 0.0000 -0.6034   -0.6034 0.0000 -2.1980
H14 0.0000 1.3500 3.1109   3.1109 1.3500 0.0000
H15 0.0000 -1.3500 3.1109   3.1109 -1.3500 0.0000
H16 1.3500 0.0000 -3.1109   -3.1109 0.0000 1.3500
H17 -1.3500 0.0000 -3.1109   -3.1109 0.0000 -1.3500
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5101 1.5101 1.5101 1.5101 2.3412 2.3412 2.3412 2.3412 2.2793 2.2793 2.2793 2.2793 3.3912 3.3912 3.3912 3.3912
C2 1.5101 2.3498 2.5220 2.5220 1.3476 2.2964 3.4610 3.4610 1.0798 3.3905 2.9361 2.9361 2.1693 3.3242 4.4365 4.4365
C3 1.5101 2.3498 2.5220 2.5220 2.2964 1.3476 3.4610 3.4610 3.3905 1.0798 2.9361 2.9361 3.3242 2.1693 4.4365 4.4365
C4 1.5101 2.5220 2.5220 2.3498 3.4610 3.4610 1.3476 2.2964 2.9361 2.9361 1.0798 3.3905 4.4365 4.4365 2.1693 3.3242
C5 1.5101 2.5220 2.5220 2.3498 3.4610 3.4610 2.2964 1.3476 2.9361 2.9361 3.3905 1.0798 4.4365 4.4365 3.3242 2.1693
C6 2.3412 1.3476 2.2964 3.4610 3.4610 1.4714 4.5654 4.5654 2.1818 3.3509 3.6550 3.6550 1.0800 2.2670 5.5507 5.5507
C7 2.3412 2.2964 1.3476 3.4610 3.4610 1.4714 4.5654 4.5654 3.3509 2.1818 3.6550 3.6550 2.2670 1.0800 5.5507 5.5507
C8 2.3412 3.4610 3.4610 1.3476 2.2964 4.5654 4.5654 1.4714 3.6550 3.6550 2.1818 3.3509 5.5507 5.5507 1.0800 2.2670
C9 2.3412 3.4610 3.4610 2.2964 1.3476 4.5654 4.5654 1.4714 3.6550 3.6550 3.3509 2.1818 5.5507 5.5507 2.2670 1.0800
H10 2.2793 1.0798 3.3905 2.9361 2.9361 2.1818 3.3509 3.6550 3.6550 4.3960 3.3345 3.3345 2.6470 4.3446 4.5222 4.5222
H11 2.2793 3.3905 1.0798 2.9361 2.9361 3.3509 2.1818 3.6550 3.6550 4.3960 3.3345 3.3345 4.3446 2.6470 4.5222 4.5222
H12 2.2793 2.9361 2.9361 1.0798 3.3905 3.6550 3.6550 2.1818 3.3509 3.3345 3.3345 4.3960 4.5222 4.5222 2.6470 4.3446
H13 2.2793 2.9361 2.9361 3.3905 1.0798 3.6550 3.6550 3.3509 2.1818 3.3345 3.3345 4.3960 4.5222 4.5222 4.3446 2.6470
H14 3.3912 2.1693 3.3242 4.4365 4.4365 1.0800 2.2670 5.5507 5.5507 2.6470 4.3446 4.5222 4.5222 2.7000 6.5081 6.5081
H15 3.3912 3.3242 2.1693 4.4365 4.4365 2.2670 1.0800 5.5507 5.5507 4.3446 2.6470 4.5222 4.5222 2.7000 6.5081 6.5081
H16 3.3912 4.4365 4.4365 2.1693 3.3242 5.5507 5.5507 1.0800 2.2670 4.5222 4.5222 2.6470 4.3446 6.5081 6.5081 2.7000
H17 3.3912 4.4365 4.4365 3.3242 2.1693 5.5507 5.5507 2.2670 1.0800 4.5222 4.5222 4.3446 2.6470 6.5081 6.5081 2.7000
Maximum atom distance is 6.5081Å 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 109.898 C1 C3 C7 109.898
C1 C4 C8 109.898 C1 C5 C9 109.898
C2 C1 C3 102.163 C2 C1 C4 113.244
C2 C1 C5 113.244 C2 C6 C7 109.020
C3 C1 C4 113.244 C3 C1 C5 113.244
C3 C7 C6 109.020 C4 C1 C5 102.163
C4 C8 C9 109.020 C5 C9 C8 109.020
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.437 C1 C3 H11 122.437
C1 C4 H12 122.437 C1 C5 H13 122.437
C2 C6 H14 126.312 C3 C7 H15 126.312
C4 C8 H16 126.312 C5 C9 H17 126.312
C6 C2 H10 127.665 C6 C7 H15 124.668
C7 C3 H11 127.665 C7 C6 H14 124.668
C8 C4 H12 127.665 C8 C9 H17 124.668
C9 C5 H13 127.665 C9 C8 H16 124.668

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