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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

LSDA/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4409 -0.6221   -0.6221 1.4409 0.0000
C2 0.0000 0.6851 -1.8449   -1.8449 0.6851 0.0000
C3 0.0000 -0.6851 -1.8449   -1.8449 -0.6851 0.0000
C4 0.0000 -1.4409 -0.6221   -0.6221 -1.4409 0.0000
C5 0.0000 -0.6795 2.0496   2.0496 -0.6795 0.0000
C6 0.0000 0.6795 2.0496   2.0496 0.6795 0.0000
C7 0.0000 0.7210 0.5234   0.5234 0.7210 0.0000
C8 0.0000 -0.7210 0.5234   0.5234 -0.7210 0.0000
H9 0.0000 2.5340 -0.6540   -0.6540 2.5340 0.0000
H10 0.0000 1.2289 -2.7943   -2.7943 1.2289 0.0000
H11 0.0000 -1.2289 -2.7943   -2.7943 -1.2289 0.0000
H12 0.0000 -2.5340 -0.6540   -0.6540 -2.5340 0.0000
H13 0.0000 -1.4542 2.8130   2.8130 -1.4542 0.0000
H14 0.0000 1.4542 2.8130   2.8130 1.4542 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4376 2.4526 2.8819 3.4109 2.7781 1.3529 2.4467 1.0935 2.1825 3.4419 3.9750 4.4925 3.4352
C2 1.4376 1.3702 2.4526 4.1267 3.8945 2.3686 2.7543 2.1993 1.0941 2.1365 3.4323 5.1258 4.7210
C3 2.4526 1.3702 1.4376 3.8945 4.1267 2.7543 2.3686 3.4323 2.1365 1.0941 2.1993 4.7210 5.1258
C4 2.8819 2.4526 1.4376 2.7781 3.4109 2.4467 1.3529 3.9750 3.4419 2.1825 1.0935 3.4352 4.4925
C5 3.4109 4.1267 3.8945 2.7781 1.3591 2.0714 1.5268 4.1995 5.2063 4.8749 3.2785 1.0877 2.2663
C6 2.7781 3.8945 4.1267 3.4109 1.3591 1.5268 2.0714 3.2785 4.8749 5.2063 4.1995 2.2663 1.0877
C7 1.3529 2.3686 2.7543 2.4467 2.0714 1.5268 1.4421 2.1617 3.3563 3.8483 3.4614 3.1582 2.4042
C8 2.4467 2.7543 2.3686 1.3529 1.5268 2.0714 1.4421 3.4614 3.8483 3.3563 2.1617 2.4042 3.1582
H9 1.0935 2.1993 3.4323 3.9750 4.1995 3.2785 2.1617 3.4614 2.5068 4.3290 5.0680 5.2845 3.6313
H10 2.1825 1.0941 2.1365 3.4419 5.2063 4.8749 3.3563 3.8483 2.5068 2.4578 4.3290 6.2162 5.6118
H11 3.4419 2.1365 1.0941 2.1825 4.8749 5.2063 3.8483 3.3563 4.3290 2.4578 2.5068 5.6118 6.2162
H12 3.9750 3.4323 2.1993 1.0935 3.2785 4.1995 3.4614 2.1617 5.0680 4.3290 2.5068 3.6313 5.2845
H13 4.4925 5.1258 4.7210 3.4352 1.0877 2.2663 3.1582 2.4042 5.2845 6.2162 5.6118 3.6313 2.9085
H14 3.4352 4.7210 5.1258 4.4925 2.2663 1.0877 2.4042 3.1582 3.6313 5.6118 6.2162 5.2845 2.9085
Maximum atom distance is 6.2162Å 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 121.721 C1 C7 C6 149.410
C1 C7 N8 122.148 C2 C1 C7 116.131
C2 C3 C4 121.721 C3 C4 N8 116.131
C4 N8 C5 149.410 C4 N8 C7 122.148
C5 C6 C7 91.558 C5 N8 C7 88.442
C6 C5 N8 91.558 C6 C7 N8 88.442
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.473 C2 C1 H9 120.049
C2 C3 H11 119.806 C3 C2 H10 119.806
C3 C4 H12 120.049 C4 C3 H11 118.473
C5 C6 H14 135.419 C6 C5 H13 135.419
C7 C1 H9 123.820 C7 C6 H14 133.024
N8 C4 H12 123.820 N8 C5 H13 133.024

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