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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

CCD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4556 -0.6236   -0.6236 1.4556 0.0000
C2 0.0000 0.6906 -1.8616   -1.8616 0.6906 0.0000
C3 0.0000 -0.6906 -1.8616   -1.8616 -0.6906 0.0000
C4 0.0000 -1.4556 -0.6236   -0.6236 -1.4556 0.0000
C5 0.0000 -0.6824 2.0607   2.0607 -0.6824 0.0000
C6 0.0000 0.6824 2.0607   2.0607 0.6824 0.0000
C7 0.0000 0.7242 0.5302   0.5302 0.7242 0.0000
C8 0.0000 -0.7242 0.5302   0.5302 -0.7242 0.0000
H9 0.0000 2.5511 -0.6521   -0.6521 2.5511 0.0000
H10 0.0000 1.2320 -2.8142   -2.8142 1.2320 0.0000
H11 0.0000 -1.2320 -2.8142   -2.8142 -1.2320 0.0000
H12 0.0000 -2.5511 -0.6521   -0.6521 -2.5511 0.0000
H13 0.0000 -1.4592 2.8316   2.8316 -1.4592 0.0000
H14 0.0000 1.4592 2.8316   2.8316 1.4592 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4553 2.4777 2.9113 3.4318 2.7935 1.3661 2.4664 1.0958 2.2020 3.4673 4.0069 4.5205 3.4552
C2 1.4553 1.3811 2.4777 4.1557 3.9223 2.3921 2.7789 2.2191 1.0958 2.1456 3.4599 5.1621 4.7557
C3 2.4777 1.3811 1.4553 3.9223 4.1557 2.7789 2.3921 3.4599 2.1456 1.0958 2.2191 4.7557 5.1621
C4 2.9113 2.4777 1.4553 2.7935 3.4318 2.4664 1.3661 4.0069 3.4673 2.2020 1.0958 3.4552 4.5205
C5 3.4318 4.1557 3.9223 2.7935 1.3648 2.0787 1.5311 4.2208 5.2374 4.9059 3.2942 1.0944 2.2761
C6 2.7935 3.9223 4.1557 3.4318 1.3648 1.5311 2.0787 3.2942 4.9059 5.2374 4.2208 2.2761 1.0944
C7 1.3661 2.3921 2.7789 2.4664 2.0787 1.5311 1.4484 2.1761 3.3828 3.8746 3.4822 3.1723 2.4159
C8 2.4664 2.7789 2.3921 1.3661 1.5311 2.0787 1.4484 3.4822 3.8746 3.3828 2.1761 2.4159 3.1723
H9 1.0958 2.2191 3.4599 4.0069 4.2208 3.2942 2.1761 3.4822 2.5327 4.3574 5.1022 5.3121 3.6509
H10 2.2020 1.0958 2.1456 3.4673 5.2374 4.9059 3.3828 3.8746 2.5327 2.4640 4.3574 6.2545 5.6504
H11 3.4673 2.1456 1.0958 2.2020 4.9059 5.2374 3.8746 3.3828 4.3574 2.4640 2.5327 5.6504 6.2545
H12 4.0069 3.4599 2.2191 1.0958 3.2942 4.2208 3.4822 2.1761 5.1022 4.3574 2.5327 3.6509 5.3121
H13 4.5205 5.1621 4.7557 3.4552 1.0944 2.2761 3.1723 2.4159 5.3121 6.2545 5.6504 3.6509 2.9183
H14 3.4552 4.7557 5.1621 4.5205 2.2761 1.0944 2.4159 3.1723 3.6509 5.6504 6.2545 5.3121 2.9183
Maximum atom distance is 6.2545Å 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 121.717 C1 C7 C6 149.192
C1 C7 N8 122.372 C2 C1 C7 115.912
C2 C3 C4 121.717 C3 C4 N8 115.912
C4 N8 C5 149.192 C4 N8 C7 122.372
C5 C6 C7 91.564 C5 N8 C7 88.436
C6 C5 N8 91.564 C6 C7 N8 88.436
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.671 C2 C1 H9 120.225
C2 C3 H11 119.613 C3 C2 H10 119.613
C3 C4 H12 120.225 C4 C3 H11 118.671
C5 C6 H14 135.216 C6 C5 H13 135.216
C7 C1 H9 123.863 C7 C6 H14 133.220
N8 C4 H12 123.863 N8 C5 H13 133.220

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