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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

B3LYPultrafine/cc-pVTZ


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 1.1774 0.9588   0.9588 1.1774 0.0000
C3 0.0000 -1.1774 0.9588   0.9588 -1.1774 0.0000
C4 1.1774 0.0000 -0.9588   -0.9588 0.0000 1.1774
C5 -1.1774 0.0000 -0.9588   -0.9588 0.0000 -1.1774
C6 0.0000 0.7347 2.2231   2.2231 0.7347 0.0000
C7 0.0000 -0.7347 2.2231   2.2231 -0.7347 0.0000
C8 0.7347 0.0000 -2.2231   -2.2231 0.0000 0.7347
C9 -0.7347 0.0000 -2.2231   -2.2231 0.0000 -0.7347
H10 0.0000 2.2015 0.6202   0.6202 2.2015 0.0000
H11 0.0000 -2.2015 0.6202   0.6202 -2.2015 0.0000
H12 2.2015 0.0000 -0.6202   -0.6202 0.0000 2.2015
H13 -2.2015 0.0000 -0.6202   -0.6202 0.0000 -2.2015
H14 0.0000 1.3489 3.1118   3.1118 1.3489 0.0000
H15 0.0000 -1.3489 3.1118   3.1118 -1.3489 0.0000
H16 1.3489 0.0000 -3.1118   -3.1118 0.0000 1.3489
H17 -1.3489 0.0000 -3.1118   -3.1118 0.0000 -1.3489
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5184 1.5184 1.5184 1.5184 2.3414 2.3414 2.3414 2.3414 2.2872 2.2872 2.2872 2.2872 3.3915 3.3915 3.3915 3.3915
C2 1.5184 2.3548 2.5396 2.5396 1.3397 2.2923 3.4714 3.4714 1.0786 3.3958 2.9539 2.9539 2.1598 3.3193 4.4469 4.4469
C3 1.5184 2.3548 2.5396 2.5396 2.2923 1.3397 3.4714 3.4714 3.3958 1.0786 2.9539 2.9539 3.3193 2.1598 4.4469 4.4469
C4 1.5184 2.5396 2.5396 2.3548 3.4714 3.4714 1.3397 2.2923 2.9539 2.9539 1.0786 3.3958 4.4469 4.4469 2.1598 3.3193
C5 1.5184 2.5396 2.5396 2.3548 3.4714 3.4714 2.2923 1.3397 2.9539 2.9539 3.3958 1.0786 4.4469 4.4469 3.3193 2.1598
C6 2.3414 1.3397 2.2923 3.4714 3.4714 1.4693 4.5661 4.5661 2.1728 3.3452 3.6702 3.6702 1.0802 2.2651 5.5516 5.5516
C7 2.3414 2.2923 1.3397 3.4714 3.4714 1.4693 4.5661 4.5661 3.3452 2.1728 3.6702 3.6702 2.2651 1.0802 5.5516 5.5516
C8 2.3414 3.4714 3.4714 1.3397 2.2923 4.5661 4.5661 1.4693 3.6702 3.6702 2.1728 3.3452 5.5516 5.5516 1.0802 2.2651
C9 2.3414 3.4714 3.4714 2.2923 1.3397 4.5661 4.5661 1.4693 3.6702 3.6702 3.3452 2.1728 5.5516 5.5516 2.2651 1.0802
H10 2.2872 1.0786 3.3958 2.9539 2.9539 2.1728 3.3452 3.6702 3.6702 4.4030 3.3513 3.3513 2.6335 4.3374 4.5380 4.5380
H11 2.2872 3.3958 1.0786 2.9539 2.9539 3.3452 2.1728 3.6702 3.6702 4.4030 3.3513 3.3513 4.3374 2.6335 4.5380 4.5380
H12 2.2872 2.9539 2.9539 1.0786 3.3958 3.6702 3.6702 2.1728 3.3452 3.3513 3.3513 4.4030 4.5380 4.5380 2.6335 4.3374
H13 2.2872 2.9539 2.9539 3.3958 1.0786 3.6702 3.6702 3.3452 2.1728 3.3513 3.3513 4.4030 4.5380 4.5380 4.3374 2.6335
H14 3.3915 2.1598 3.3193 4.4469 4.4469 1.0802 2.2651 5.5516 5.5516 2.6335 4.3374 4.5380 4.5380 2.6977 6.5093 6.5093
H15 3.3915 3.3193 2.1598 4.4469 4.4469 2.2651 1.0802 5.5516 5.5516 4.3374 2.6335 4.5380 4.5380 2.6977 6.5093 6.5093
H16 3.3915 4.4469 4.4469 2.1598 3.3193 5.5516 5.5516 1.0802 2.2651 4.5380 4.5380 2.6335 4.3374 6.5093 6.5093 2.6977
H17 3.3915 4.4469 4.4469 3.3193 2.1598 5.5516 5.5516 2.2651 1.0802 4.5380 4.5380 4.3374 2.6335 6.5093 6.5093 2.6977
Maximum atom distance is 6.5093Å 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 109.856 C1 C3 C7 109.856
C1 C4 C8 109.856 C1 C5 C9 109.856
C2 C1 C3 101.689 C2 C1 C4 113.497
C2 C1 C5 113.497 C2 C6 C7 109.300
C3 C1 C4 113.497 C3 C1 C5 113.497
C3 C7 C6 109.300 C4 C1 C5 101.689
C4 C8 C9 109.300 C5 C9 C8 109.300
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 122.548 C1 C3 H11 122.548
C1 C4 H12 122.548 C1 C5 H13 122.548
C2 C6 H14 126.049 C3 C7 H15 126.049
C4 C8 H16 126.049 C5 C9 H17 126.049
C6 C2 H10 127.596 C6 C7 H15 124.652
C7 C3 H11 127.596 C7 C6 H14 124.652
C8 C4 H12 127.596 C8 C9 H17 124.652
C9 C5 H13 127.596 C9 C8 H16 124.652

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