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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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4454 -0.6259   -0.6259 1.4454 0.0000
C2 0.0000 0.6898 -1.8473   -1.8473 0.6898 0.0000
C3 0.0000 -0.6898 -1.8473   -1.8473 -0.6898 0.0000
C4 0.0000 -1.4454 -0.6259   -0.6259 -1.4454 0.0000
C5 0.0000 -0.6787 2.0515   2.0515 -0.6787 0.0000
C6 0.0000 0.6787 2.0515   2.0515 0.6787 0.0000
C7 0.0000 0.7135 0.5236   0.5236 0.7135 0.0000
C8 0.0000 -0.7135 0.5236   0.5236 -0.7135 0.0000
H9 0.0000 2.5312 -0.6478   -0.6478 2.5312 0.0000
H10 0.0000 1.2227 -2.7936   -2.7936 1.2227 0.0000
H11 0.0000 -1.2227 -2.7936   -2.7936 -1.2227 0.0000
H12 0.0000 -2.5312 -0.6478   -0.6478 -2.5312 0.0000
H13 0.0000 -1.4328 2.8299   2.8299 -1.4328 0.0000
H14 0.0000 1.4328 2.8299   2.8299 1.4328 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4363 2.4599 2.8909 3.4176 2.7850 1.3627 2.4459 1.0860 2.1791 3.4377 3.9767 4.4974 3.4558
C2 1.4363 1.3795 2.4599 4.1319 3.8988 2.3710 2.7550 2.1977 1.0860 2.1337 3.4371 5.1362 4.7358
C3 2.4599 1.3795 1.4363 3.8988 4.1319 2.7550 2.3710 3.4371 2.1337 1.0860 2.1977 4.7358 5.1362
C4 2.8909 2.4599 1.4363 2.7850 3.4176 2.4459 1.3627 3.9767 3.4377 2.1791 1.0860 3.4558 4.4974
C5 3.4176 4.1319 3.8988 2.7850 1.3575 2.0670 1.5283 4.1940 5.2048 4.8755 3.2738 1.0838 2.2504
C6 2.7850 3.8988 4.1319 3.4176 1.3575 1.5283 2.0670 3.2738 4.8755 5.2048 4.1940 2.2504 1.0838
C7 1.3627 2.3710 2.7550 2.4459 2.0670 1.5283 1.4270 2.1624 3.3560 3.8409 3.4497 3.1505 2.4158
C8 2.4459 2.7550 2.3710 1.3627 1.5283 2.0670 1.4270 3.4497 3.8409 3.3560 2.1624 2.4158 3.1505
H9 1.0860 2.1977 3.4371 3.9767 4.1940 3.2738 2.1624 3.4497 2.5133 4.3239 5.0624 5.2733 3.6470
H10 2.1791 1.0860 2.1337 3.4377 5.2048 4.8755 3.3560 3.8409 2.5133 2.4453 4.3239 6.2189 5.6274
H11 3.4377 2.1337 1.0860 2.1791 4.8755 5.2048 3.8409 3.3560 4.3239 2.4453 2.5133 5.6274 6.2189
H12 3.9767 3.4371 2.1977 1.0860 3.2738 4.1940 3.4497 2.1624 5.0624 4.3239 2.5133 3.6470 5.2733
H13 4.4974 5.1362 4.7358 3.4558 1.0838 2.2504 3.1505 2.4158 5.2733 6.2189 5.6274 3.6470 2.8656
H14 3.4558 4.7358 5.1362 4.4974 2.2504 1.0838 2.4158 3.1505 3.6470 5.6274 6.2189 5.2733 2.8656
Maximum atom distance is 6.2189Å 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 121.745 C1 C7 C6 148.816
C1 C7 N8 122.488 C2 C1 C7 115.768
C2 C3 C4 121.745 C3 C4 N8 115.768
C4 N8 C5 148.816 C4 N8 C7 122.488
C5 C6 C7 91.304 C5 N8 C7 88.696
C6 C5 N8 91.304 C6 C7 N8 88.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.869 C2 C1 H9 120.589
C2 C3 H11 119.386 C3 C2 H10 119.386
C3 C4 H12 120.589 C4 C3 H11 118.869
C5 C6 H14 134.090 C6 C5 H13 134.090
C7 C1 H9 123.643 C7 C6 H14 134.606
N8 C4 H12 123.643 N8 C5 H13 134.606

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