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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

CID/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4329 -0.6124   -0.6124 1.4329 0.0000
C2 0.0000 0.6784 -1.8350   -1.8350 0.6784 0.0000
C3 0.0000 -0.6784 -1.8350   -1.8350 -0.6784 0.0000
C4 0.0000 -1.4329 -0.6124   -0.6124 -1.4329 0.0000
C5 0.0000 -0.6667 2.0309   2.0309 -0.6667 0.0000
C6 0.0000 0.6667 2.0309   2.0309 0.6667 0.0000
C7 0.0000 0.7116 0.5199   0.5199 0.7116 0.0000
C8 0.0000 -0.7116 0.5199   0.5199 -0.7116 0.0000
H9 0.0000 2.5109 -0.6390   -0.6390 2.5109 0.0000
H10 0.0000 1.2113 -2.7720   -2.7720 1.2113 0.0000
H11 0.0000 -1.2113 -2.7720   -2.7720 -1.2113 0.0000
H12 0.0000 -2.5109 -0.6390   -0.6390 -2.5109 0.0000
H13 0.0000 -1.4283 2.7909   2.7909 -1.4283 0.0000
H14 0.0000 1.4283 2.7909   2.7909 1.4283 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4366 2.4397 2.8658 3.3757 2.7522 1.3426 2.4250 1.0784 2.1709 3.4140 3.9439 4.4462 3.4033
C2 1.4366 1.3567 2.4397 4.0932 3.8659 2.3551 2.7345 2.1883 1.0780 2.1092 3.4062 5.0829 4.6862
C3 2.4397 1.3567 1.4366 3.8659 4.0932 2.7345 2.3551 3.4062 2.1092 1.0780 2.1883 4.6862 5.0829
C4 2.8658 2.4397 1.4366 2.7522 3.3757 2.4250 1.3426 3.9439 3.4140 2.1709 1.0784 3.4033 4.4462
C5 3.3757 4.0932 3.8659 2.7522 1.3334 2.0452 1.5117 4.1504 5.1570 4.8337 3.2450 1.0759 2.2285
C6 2.7522 3.8659 4.0932 3.3757 1.3334 1.5117 2.0452 3.2450 4.8337 5.1570 4.1504 2.2285 1.0759
C7 1.3426 2.3551 2.7345 2.4250 2.0452 1.5117 1.4231 2.1403 3.3296 3.8124 3.4246 3.1203 2.3814
C8 2.4250 2.7345 2.3551 1.3426 1.5117 2.0452 1.4231 3.4246 3.8124 3.3296 2.1403 2.3814 3.1203
H9 1.0784 2.1883 3.4062 3.9439 4.1504 3.2450 2.1403 3.4246 2.4977 4.2901 5.0219 5.2232 3.5967
H10 2.1709 1.0780 2.1092 3.4140 5.1570 4.8337 3.3296 3.8124 2.4977 2.4226 4.2901 6.1573 5.5671
H11 3.4140 2.1092 1.0780 2.1709 4.8337 5.1570 3.8124 3.3296 4.2901 2.4226 2.4977 5.5671 6.1573
H12 3.9439 3.4062 2.1883 1.0784 3.2450 4.1504 3.4246 2.1403 5.0219 4.2901 2.4977 3.5967 5.2232
H13 4.4462 5.0829 4.6862 3.4033 1.0759 2.2285 3.1203 2.3814 5.2232 6.1573 5.5671 3.5967 2.8565
H14 3.4033 4.6862 5.0829 4.4462 2.2285 1.0759 2.3814 3.1203 3.5967 5.5671 6.1573 5.2232 2.8565
Maximum atom distance is 6.1573Å 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 121.682 C1 C7 C6 149.203
C1 C7 N8 122.498 C2 C1 C7 115.820
C2 C3 C4 121.682 C3 C4 N8 115.820
C4 N8 C5 149.203 C4 N8 C7 122.498
C5 C6 C7 91.701 C5 N8 C7 88.299
C6 C5 N8 91.701 C6 C7 N8 88.299
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.688 C2 C1 H9 120.268
C2 C3 H11 119.630 C3 C2 H10 119.630
C3 C4 H12 120.268 C4 C3 H11 118.688
C5 C6 H14 135.061 C6 C5 H13 135.061
C7 C1 H9 123.911 C7 C6 H14 133.239
N8 C4 H12 123.911 N8 C5 H13 133.239

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