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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

M06-2X/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4438 -0.6214   -0.6214 1.4438 0.0000
C2 0.0000 0.6858 -1.8504   -1.8504 0.6858 0.0000
C3 0.0000 -0.6858 -1.8504   -1.8504 -0.6858 0.0000
C4 0.0000 -1.4438 -0.6214   -0.6214 -1.4438 0.0000
C5 0.0000 -0.6758 2.0524   2.0524 -0.6758 0.0000
C6 0.0000 0.6758 2.0524   2.0524 0.6758 0.0000
C7 0.0000 0.7197 0.5244   0.5244 0.7197 0.0000
C8 0.0000 -0.7197 0.5244   0.5244 -0.7197 0.0000
H9 0.0000 2.5266 -0.6513   -0.6513 2.5266 0.0000
H10 0.0000 1.2239 -2.7912   -2.7912 1.2239 0.0000
H11 0.0000 -1.2239 -2.7912   -2.7912 -1.2239 0.0000
H12 0.0000 -2.5266 -0.6513   -0.6513 -2.5266 0.0000
H13 0.0000 -1.4417 2.8124   2.8124 -1.4417 0.0000
H14 0.0000 1.4417 2.8124   2.8124 1.4417 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4440 2.4588 2.8875 3.4120 2.7819 1.3554 2.4481 1.0833 2.1809 3.4387 3.9705 4.4851 3.4338
C2 1.4440 1.3717 2.4588 4.1336 3.9029 2.3751 2.7596 2.1969 1.0838 2.1289 3.4290 5.1253 4.7237
C3 2.4588 1.3717 1.4440 3.9029 4.1336 2.7596 2.3751 3.4290 2.1289 1.0838 2.1969 4.7237 5.1253
C4 2.8875 2.4588 1.4440 2.7819 3.4120 2.4481 1.3554 3.9705 3.4387 2.1809 1.0833 3.4338 4.4851
C5 3.4120 4.1336 3.9029 2.7819 1.3516 2.0694 1.5287 4.1911 5.2028 4.8745 3.2766 1.0790 2.2497
C6 2.7819 3.9029 4.1336 3.4120 1.3516 1.5287 2.0694 3.2766 4.8745 5.2028 4.1911 2.2497 1.0790
C7 1.3554 2.3751 2.7596 2.4481 2.0694 1.5287 1.4394 2.1558 3.3537 3.8432 3.4527 3.1475 2.3992
C8 2.4481 2.7596 2.3751 1.3554 1.5287 2.0694 1.4394 3.4527 3.8432 3.3537 2.1558 2.3992 3.1475
H9 1.0833 2.1969 3.4290 3.9705 4.1911 3.2766 2.1558 3.4527 2.5052 4.3181 5.0533 5.2673 3.6297
H10 2.1809 1.0838 2.1289 3.4387 5.2028 4.8745 3.3537 3.8432 2.5052 2.4478 4.3181 6.2053 5.6078
H11 3.4387 2.1289 1.0838 2.1809 4.8745 5.2028 3.8432 3.3537 4.3181 2.4478 2.5052 5.6078 6.2053
H12 3.9705 3.4290 2.1969 1.0833 3.2766 4.1911 3.4527 2.1558 5.0533 4.3181 2.5052 3.6297 5.2673
H13 4.4851 5.1253 4.7237 3.4338 1.0790 2.2497 3.1475 2.3992 5.2673 6.2053 5.6078 3.6297 2.8833
H14 3.4338 4.7237 5.1253 4.4851 2.2497 1.0790 2.3992 3.1475 3.6297 5.6078 6.2053 5.2673 2.8833
Maximum atom distance is 6.2053Å 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 121.660 C1 C7 C6 149.355
C1 C7 N8 122.292 C2 C1 C7 116.048
C2 C3 C4 121.660 C3 C4 N8 116.048
C4 N8 C5 149.355 C4 N8 C7 122.292
C5 C6 C7 91.646 C5 N8 C7 88.354
C6 C5 N8 91.646 C6 C7 N8 88.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.572 C2 C1 H9 120.076
C2 C3 H11 119.768 C3 C2 H10 119.768
C3 C4 H12 120.076 C4 C3 H11 118.572
C5 C6 H14 135.221 C6 C5 H13 135.221
C7 C1 H9 123.876 C7 C6 H14 133.133
N8 C4 H12 123.876 N8 C5 H13 133.133

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