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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

wB97X-D/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 1.1779 0.9573   0.9573 1.1779 0.0000
C3 0.0000 -1.1779 0.9573   0.9573 -1.1779 0.0000
C4 1.1779 0.0000 -0.9573   -0.9573 0.0000 1.1779
C5 -1.1779 0.0000 -0.9573   -0.9573 0.0000 -1.1779
C6 0.0000 0.7383 2.2259   2.2259 0.7383 0.0000
C7 0.0000 -0.7383 2.2259   2.2259 -0.7383 0.0000
C8 0.7383 0.0000 -2.2259   -2.2259 0.0000 0.7383
C9 -0.7383 0.0000 -2.2259   -2.2259 0.0000 -0.7383
H10 0.0000 2.2056 0.6136   0.6136 2.2056 0.0000
H11 0.0000 -2.2056 0.6136   0.6136 -2.2056 0.0000
H12 2.2056 0.0000 -0.6136   -0.6136 0.0000 2.2056
H13 -2.2056 0.0000 -0.6136   -0.6136 0.0000 -2.2056
H14 0.0000 1.3532 3.1189   3.1189 1.3532 0.0000
H15 0.0000 -1.3532 3.1189   3.1189 -1.3532 0.0000
H16 1.3532 0.0000 -3.1189   -3.1189 0.0000 1.3532
H17 -1.3532 0.0000 -3.1189   -3.1189 0.0000 -1.3532
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5179 1.5179 1.5179 1.5179 2.3452 2.3452 2.3452 2.3452 2.2893 2.2893 2.2893 2.2893 3.3998 3.3998 3.3998 3.3998
C2 1.5179 2.3559 2.5378 2.5378 1.3427 2.2981 3.4735 3.4735 1.0836 3.4009 2.9529 2.9529 2.1687 3.3286 4.4535 4.4535
C3 1.5179 2.3559 2.5378 2.5378 2.2981 1.3427 3.4735 3.4735 3.4009 1.0836 2.9529 2.9529 3.3286 2.1687 4.4535 4.4535
C4 1.5179 2.5378 2.5378 2.3559 3.4735 3.4735 1.3427 2.2981 2.9529 2.9529 1.0836 3.4009 4.4535 4.4535 2.1687 3.3286
C5 1.5179 2.5378 2.5378 2.3559 3.4735 3.4735 2.2981 1.3427 2.9529 2.9529 3.4009 1.0836 4.4535 4.4535 3.3286 2.1687
C6 2.3452 1.3427 2.2981 3.4735 3.4735 1.4765 4.5727 4.5727 2.1801 3.3565 3.6705 3.6705 1.0842 2.2741 5.5627 5.5627
C7 2.3452 2.2981 1.3427 3.4735 3.4735 1.4765 4.5727 4.5727 3.3565 2.1801 3.6705 3.6705 2.2741 1.0842 5.5627 5.5627
C8 2.3452 3.4735 3.4735 1.3427 2.2981 4.5727 4.5727 1.4765 3.6705 3.6705 2.1801 3.3565 5.5627 5.5627 1.0842 2.2741
C9 2.3452 3.4735 3.4735 2.2981 1.3427 4.5727 4.5727 1.4765 3.6705 3.6705 3.3565 2.1801 5.5627 5.5627 2.2741 1.0842
H10 2.2893 1.0836 3.4009 2.9529 2.9529 2.1801 3.3565 3.6705 3.6705 4.4111 3.3518 3.3518 2.6463 4.3522 4.5417 4.5417
H11 2.2893 3.4009 1.0836 2.9529 2.9529 3.3565 2.1801 3.6705 3.6705 4.4111 3.3518 3.3518 4.3522 2.6463 4.5417 4.5417
H12 2.2893 2.9529 2.9529 1.0836 3.4009 3.6705 3.6705 2.1801 3.3565 3.3518 3.3518 4.4111 4.5417 4.5417 2.6463 4.3522
H13 2.2893 2.9529 2.9529 3.4009 1.0836 3.6705 3.6705 3.3565 2.1801 3.3518 3.3518 4.4111 4.5417 4.5417 4.3522 2.6463
H14 3.3998 2.1687 3.3286 4.4535 4.4535 1.0842 2.2741 5.5627 5.5627 2.6463 4.3522 4.5417 4.5417 2.7064 6.5247 6.5247
H15 3.3998 3.3286 2.1687 4.4535 4.4535 2.2741 1.0842 5.5627 5.5627 4.3522 2.6463 4.5417 4.5417 2.7064 6.5247 6.5247
H16 3.3998 4.4535 4.4535 2.1687 3.3286 5.5627 5.5627 1.0842 2.2741 4.5417 4.5417 2.6463 4.3522 6.5247 6.5247 2.7064
H17 3.3998 4.4535 4.4535 3.3286 2.1687 5.5627 5.5627 2.2741 1.0842 4.5417 4.5417 4.3522 2.6463 6.5247 6.5247 2.7064
Maximum atom distance is 6.5247Å 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 109.985 C1 C3 C7 109.985
C1 C4 C8 109.985 C1 C5 C9 109.985
C2 C1 C3 101.801 C2 C1 C4 113.437
C2 C1 C5 113.437 C2 C6 C7 109.114
C3 C1 C4 113.437 C3 C1 C5 113.437
C3 C7 C6 109.114 C4 C1 C5 101.801
C4 C8 C9 109.114 C5 C9 C8 109.114
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.408 C1 C3 H11 122.408
C1 C4 H12 122.408 C1 C5 H13 122.408
C2 C6 H14 126.331 C3 C7 H15 126.331
C4 C8 H16 126.331 C5 C9 H17 126.331
C6 C2 H10 127.607 C6 C7 H15 124.554
C7 C3 H11 127.607 C7 C6 H14 124.554
C8 C4 H12 127.607 C8 C9 H17 124.554
C9 C5 H13 127.607 C9 C8 H16 124.554

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