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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

B97D3/6-311+G(3df,2p)


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 1.1826 0.9549   0.9549 1.1826 0.0000
C3 0.0000 -1.1826 0.9549   0.9549 -1.1826 0.0000
C4 1.1826 0.0000 -0.9549   -0.9549 0.0000 1.1826
C5 -1.1826 0.0000 -0.9549   -0.9549 0.0000 -1.1826
C6 0.0000 0.7351 2.2271   2.2271 0.7351 0.0000
C7 0.0000 -0.7351 2.2271   2.2271 -0.7351 0.0000
C8 0.7351 0.0000 -2.2271   -2.2271 0.0000 0.7351
C9 -0.7351 0.0000 -2.2271   -2.2271 0.0000 -0.7351
H10 0.0000 2.2076 0.6067   0.6067 2.2076 0.0000
H11 0.0000 -2.2076 0.6067   0.6067 -2.2076 0.0000
H12 2.2076 0.0000 -0.6067   -0.6067 0.0000 2.2076
H13 -2.2076 0.0000 -0.6067   -0.6067 0.0000 -2.2076
H14 0.0000 1.3507 3.1203   3.1203 1.3507 0.0000
H15 0.0000 -1.3507 3.1203   3.1203 -1.3507 0.0000
H16 1.3507 0.0000 -3.1203   -3.1203 0.0000 1.3507
H17 -1.3507 0.0000 -3.1203   -3.1203 0.0000 -1.3507
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5200 1.5200 1.5200 1.5200 2.3452 2.3452 2.3452 2.3452 2.2895 2.2895 2.2895 2.2895 3.4001 3.4001 3.4001 3.4001
C2 1.5200 2.3652 2.5386 2.5386 1.3486 2.3013 3.4733 3.4733 1.0825 3.4081 2.9514 2.9514 2.1719 3.3327 4.4531 4.4531
C3 1.5200 2.3652 2.5386 2.5386 2.3013 1.3486 3.4733 3.4733 3.4081 1.0825 2.9514 2.9514 3.3327 2.1719 4.4531 4.4531
C4 1.5200 2.5386 2.5386 2.3652 3.4733 3.4733 1.3486 2.3013 2.9514 2.9514 1.0825 3.4081 4.4531 4.4531 2.1719 3.3327
C5 1.5200 2.5386 2.5386 2.3652 3.4733 3.4733 2.3013 1.3486 2.9514 2.9514 3.4081 1.0825 4.4531 4.4531 3.3327 2.1719
C6 2.3452 1.3486 2.3013 3.4733 3.4733 1.4702 4.5738 4.5738 2.1895 3.3594 3.6666 3.6666 1.0849 2.2690 5.5641 5.5641
C7 2.3452 2.3013 1.3486 3.4733 3.4733 1.4702 4.5738 4.5738 3.3594 2.1895 3.6666 3.6666 2.2690 1.0849 5.5641 5.5641
C8 2.3452 3.4733 3.4733 1.3486 2.3013 4.5738 4.5738 1.4702 3.6666 3.6666 2.1895 3.3594 5.5641 5.5641 1.0849 2.2690
C9 2.3452 3.4733 3.4733 2.3013 1.3486 4.5738 4.5738 1.4702 3.6666 3.6666 3.3594 2.1895 5.5641 5.5641 2.2690 1.0849
H10 2.2895 1.0825 3.4081 2.9514 2.9514 2.1895 3.3594 3.6666 3.6666 4.4152 3.3495 3.3495 2.6557 4.3566 4.5374 4.5374
H11 2.2895 3.4081 1.0825 2.9514 2.9514 3.3594 2.1895 3.6666 3.6666 4.4152 3.3495 3.3495 4.3566 2.6557 4.5374 4.5374
H12 2.2895 2.9514 2.9514 1.0825 3.4081 3.6666 3.6666 2.1895 3.3594 3.3495 3.3495 4.4152 4.5374 4.5374 2.6557 4.3566
H13 2.2895 2.9514 2.9514 3.4081 1.0825 3.6666 3.6666 3.3594 2.1895 3.3495 3.3495 4.4152 4.5374 4.5374 4.3566 2.6557
H14 3.4001 2.1719 3.3327 4.4531 4.4531 1.0849 2.2690 5.5641 5.5641 2.6557 4.3566 4.5374 4.5374 2.7015 6.5264 6.5264
H15 3.4001 3.3327 2.1719 4.4531 4.4531 2.2690 1.0849 5.5641 5.5641 4.3566 2.6557 4.5374 4.5374 2.7015 6.5264 6.5264
H16 3.4001 4.4531 4.4531 2.1719 3.3327 5.5641 5.5641 1.0849 2.2690 4.5374 4.5374 2.6557 4.3566 6.5264 6.5264 2.7015
H17 3.4001 4.4531 4.4531 3.3327 2.1719 5.5641 5.5641 2.2690 1.0849 4.5374 4.5374 4.3566 2.6557 6.5264 6.5264 2.7015
Maximum atom distance is 6.5264Å 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 109.828 C1 C3 C7 109.828
C1 C4 C8 109.828 C1 C5 C9 109.828
C2 C1 C3 101.899 C2 C1 C4 113.385
C2 C1 C5 113.385 C2 C6 C7 109.222
C3 C1 C4 113.385 C3 C1 C5 113.385
C3 C7 C6 109.222 C4 C1 C5 101.899
C4 C8 C9 109.222 C5 C9 C8 109.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.281 C1 C3 H11 122.281
C1 C4 H12 122.281 C1 C5 H13 122.281
C2 C6 H14 126.326 C3 C7 H15 126.326
C4 C8 H16 126.326 C5 C9 H17 126.326
C6 C2 H10 127.890 C6 C7 H15 124.452
C7 C3 H11 127.890 C7 C6 H14 124.452
C8 C4 H12 127.890 C8 C9 H17 124.452
C9 C5 H13 127.890 C9 C8 H16 124.452

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