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Geometry for C8H6 (benzocyclobutadiene) 1A1 C2V

1910171554
InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H INChIKey=WHEATZOONURNGF-UHFFFAOYSA-N

B97D3/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4453 -0.6259   -0.6259 1.4453 -0.0000
C2 0.0000 0.6895 -1.8473   -1.8473 0.6895 -0.0000
C3 0.0000 -0.6895 -1.8473   -1.8473 -0.6895 0.0000
C4 0.0000 -1.4453 -0.6259   -0.6259 -1.4453 0.0000
C5 0.0000 -0.6785 2.0517   2.0517 -0.6785 0.0000
C6 0.0000 0.6785 2.0517   2.0517 0.6785 -0.0000
C7 0.0000 0.7136 0.5235   0.5235 0.7136 -0.0000
C8 0.0000 -0.7136 0.5235   0.5235 -0.7136 0.0000
H9 0.0000 2.5311 -0.6478   -0.6478 2.5311 -0.0000
H10 0.0000 1.2228 -2.7935   -2.7935 1.2228 -0.0000
H11 0.0000 -1.2228 -2.7935   -2.7935 -1.2228 0.0000
H12 0.0000 -2.5311 -0.6478   -0.6478 -2.5311 0.0000
H13 0.0000 -1.4328 2.8298   2.8298 -1.4328 0.0000
H14 0.0000 1.4328 2.8298   2.8298 1.4328 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4362 2.4595 2.8905 3.4176 2.7853 1.3625 2.4458 1.0861 2.1789 3.4376 3.9764 4.4973 3.4558
C2 1.4362 1.3791 2.4595 4.1320 3.8990 2.3709 2.7549 2.1978 1.0861 2.1337 3.4368 5.1361 4.7358
C3 2.4595 1.3791 1.4362 3.8990 4.1320 2.7549 2.3709 3.4368 2.1337 1.0861 2.1978 4.7358 5.1361
C4 2.8905 2.4595 1.4362 2.7853 3.4176 2.4458 1.3625 3.9764 3.4376 2.1789 1.0861 3.4558 4.4973
C5 3.4176 4.1320 3.8990 2.7853 1.3570 2.0672 1.5286 4.1939 5.2049 4.8757 3.2741 1.0837 2.2501
C6 2.7853 3.8990 4.1320 3.4176 1.3570 1.5286 2.0672 3.2741 4.8757 5.2049 4.1939 2.2501 1.0837
C7 1.3625 2.3709 2.7549 2.4458 2.0672 1.5286 1.4272 2.1622 3.3558 3.8408 3.4496 3.1506 2.4159
C8 2.4458 2.7549 2.3709 1.3625 1.5286 2.0672 1.4272 3.4496 3.8408 3.3558 2.1622 2.4159 3.1506
H9 1.0861 2.1978 3.4368 3.9764 4.1939 3.2741 2.1622 3.4496 2.5131 4.3239 5.0622 5.2732 3.6469
H10 2.1789 1.0861 2.1337 3.4376 5.2049 4.8757 3.3558 3.8408 2.5131 2.4457 4.3239 6.2188 5.6272
H11 3.4376 2.1337 1.0861 2.1789 4.8757 5.2049 3.8408 3.3558 4.3239 2.4457 2.5131 5.6272 6.2188
H12 3.9764 3.4368 2.1978 1.0861 3.2741 4.1939 3.4496 2.1622 5.0622 4.3239 2.5131 3.6469 5.2732
H13 4.4973 5.1361 4.7358 3.4558 1.0837 2.2501 3.1506 2.4159 5.2732 6.2188 5.6272 3.6469 2.8656
H14 3.4558 4.7358 5.1361 4.4973 2.2501 1.0837 2.4159 3.1506 3.6469 5.6272 6.2188 5.2732 2.8656
Maximum atom distance is 6.2188Å between atoms H10 and H13.
picture of benzocyclobutadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 121.731 C1 C7 C6 148.852
C1 C7 N8 122.453 C2 C1 C7 115.815
C2 C3 C4 121.731 C3 C4 N8 115.815
C4 N8 C5 148.852 C4 N8 C7 122.453
C5 C6 C7 91.306 C5 N8 C7 88.694
C6 C5 N8 91.306 C6 C7 N8 88.694
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.875 C2 C1 H9 120.521
C2 C3 H11 119.393 C3 C2 H10 119.393
C3 C4 H12 120.521 C4 C3 H11 118.875
C5 C6 H14 134.250 C6 C5 H13 134.250
C7 C1 H9 123.664 C7 C6 H14 134.444
N8 C4 H12 123.664 N8 C5 H13 134.444

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