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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

BLYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4572 -0.6250   -0.6250 1.4572 0.0000
C2 0.0000 0.6929 -1.8621   -1.8621 0.6929 0.0000
C3 0.0000 -0.6929 -1.8621   -1.8621 -0.6929 0.0000
C4 0.0000 -1.4572 -0.6250   -0.6250 -1.4572 0.0000
C5 0.0000 -0.6811 2.0616   2.0616 -0.6811 0.0000
C6 0.0000 0.6811 2.0616   2.0616 0.6811 0.0000
C7 0.0000 0.7218 0.5297   0.5297 0.7218 0.0000
C8 0.0000 -0.7218 0.5297   0.5297 -0.7218 0.0000
H9 0.0000 2.5507 -0.6535   -0.6535 2.5507 0.0000
H10 0.0000 1.2373 -2.8106   -2.8106 1.2373 0.0000
H11 0.0000 -1.2373 -2.8106   -2.8106 -1.2373 0.0000
H12 0.0000 -2.5507 -0.6535   -0.6535 -2.5507 0.0000
H13 0.0000 -1.4476 2.8386   2.8386 -1.4476 0.0000
H14 0.0000 1.4476 2.8386   2.8386 1.4476 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4541 2.4806 2.9144 3.4337 2.7965 1.3690 2.4661 1.0939 2.1967 3.4695 4.0080 4.5204 3.4636
C2 1.4541 1.3859 2.4806 4.1573 3.9237 2.3919 2.7788 2.2163 1.0937 2.1507 3.4615 5.1651 4.7608
C3 2.4806 1.3859 1.4541 3.9237 4.1573 2.7788 2.3919 3.4615 2.1507 1.0937 2.2163 4.7608 5.1651
C4 2.9144 2.4806 1.4541 2.7965 3.4337 2.4661 1.3690 4.0080 3.4695 2.1967 1.0939 3.4636 4.5204
C5 3.4337 4.1573 3.9237 2.7965 1.3623 2.0773 1.5325 4.2210 5.2364 4.9039 3.2966 1.0914 2.2661
C6 2.7965 3.9237 4.1573 3.4337 1.3623 1.5325 2.0773 3.2966 4.9039 5.2364 4.2210 2.2661 1.0914
C7 1.3690 2.3919 2.7788 2.4661 2.0773 1.5325 1.4436 2.1783 3.3799 3.8725 3.4799 3.1681 2.4203
C8 2.4661 2.7788 2.3919 1.3690 1.5325 2.0773 1.4436 3.4799 3.8725 3.3799 2.1783 2.4203 3.1681
H9 1.0939 2.2163 3.4615 4.0080 4.2210 3.2966 2.1783 3.4799 2.5255 4.3592 5.1014 5.3086 3.6622
H10 2.1967 1.0937 2.1507 3.4695 5.2364 4.9039 3.3799 3.8725 2.5255 2.4746 4.3592 6.2548 5.6531
H11 3.4695 2.1507 1.0937 2.1967 4.9039 5.2364 3.8725 3.3799 4.3592 2.4746 2.5255 5.6531 6.2548
H12 4.0080 3.4615 2.2163 1.0939 3.2966 4.2210 3.4799 2.1783 5.1014 4.3592 2.5255 3.6622 5.3086
H13 4.5204 5.1651 4.7608 3.4636 1.0914 2.2661 3.1681 2.4203 5.3086 6.2548 5.6531 3.6622 2.8952
H14 3.4636 4.7608 5.1651 4.5204 2.2661 1.0914 2.4203 3.1681 3.6622 5.6531 6.2548 5.3086 2.8952
Maximum atom distance is 6.2548Å 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 121.709 C1 C7 C6 149.027
C1 C7 N8 122.493 C2 C1 C7 115.798
C2 C3 C4 121.709 C3 C4 N8 115.798
C4 N8 C5 149.027 C4 N8 C7 122.493
C5 C6 C7 91.520 C5 N8 C7 88.480
C6 C5 N8 91.520 C6 C7 N8 88.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.440 C2 C1 H9 120.215
C2 C3 H11 119.851 C3 C2 H10 119.851
C3 C4 H12 120.215 C4 C3 H11 118.440
C5 C6 H14 134.610 C6 C5 H13 134.610
C7 C1 H9 123.987 C7 C6 H14 133.871
N8 C4 H12 123.987 N8 C5 H13 133.871

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