return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4486 -0.6240   -0.6240 1.4486 0.0000
C2 0.0000 0.6911 -1.8409   -1.8409 0.6911 0.0000
C3 0.0000 -0.6911 -1.8409   -1.8409 -0.6911 0.0000
C4 0.0000 -1.4486 -0.6240   -0.6240 -1.4486 0.0000
C5 0.0000 -0.6791 2.0434   2.0434 -0.6791 0.0000
C6 0.0000 0.6791 2.0434   2.0434 0.6791 0.0000
C7 0.0000 0.7143 0.5251   0.5251 0.7143 0.0000
C8 0.0000 -0.7143 0.5251   0.5251 -0.7143 0.0000
H9 0.0000 2.5362 -0.6515   -0.6515 2.5362 0.0000
H10 0.0000 1.2279 -2.7865   -2.7865 1.2279 0.0000
H11 0.0000 -1.2279 -2.7865   -2.7865 -1.2279 0.0000
H12 0.0000 -2.5362 -0.6515   -0.6515 -2.5362 0.0000
H13 0.0000 -1.4404 2.8168   2.8168 -1.4404 0.0000
H14 0.0000 1.4404 2.8168   2.8168 1.4404 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4334 2.4615 2.8972 3.4121 2.7762 1.3637 2.4492 1.0879 2.1737 3.4409 3.9848 4.4928 3.4408
C2 1.4334 1.3822 2.4615 4.1190 3.8844 2.3662 2.7520 2.1952 1.0873 2.1393 3.4395 5.1223 4.7176
C3 2.4615 1.3822 1.4334 3.8844 4.1190 2.7520 2.3662 3.4395 2.1393 1.0873 2.1952 4.7176 5.1223
C4 2.8972 2.4615 1.4334 2.7762 3.4121 2.4492 1.3637 3.9848 3.4409 2.1737 1.0879 3.4408 4.4928
C5 3.4121 4.1190 3.8844 2.7762 1.3583 2.0608 1.5187 4.1953 5.1928 4.8610 3.2728 1.0851 2.2562
C6 2.7762 3.8844 4.1190 3.4121 1.3583 1.5187 2.0608 3.2728 4.8610 5.1928 4.1953 2.2562 1.0851
C7 1.3637 2.3662 2.7520 2.4492 2.0608 1.5187 1.4285 2.1688 3.3512 3.8391 3.4568 3.1455 2.4040
C8 2.4492 2.7520 2.3662 1.3637 1.5187 2.0608 1.4285 3.4568 3.8391 3.3512 2.1688 2.4040 3.1455
H9 1.0879 2.1952 3.4395 3.9848 4.1953 3.2728 2.1688 3.4568 2.5039 4.3274 5.0723 5.2765 3.6373
H10 2.1737 1.0873 2.1393 3.4409 5.1928 4.8610 3.3512 3.8391 2.5039 2.4558 4.3274 6.2062 5.6073
H11 3.4409 2.1393 1.0873 2.1737 4.8610 5.1928 3.8391 3.3512 4.3274 2.4558 2.5039 5.6073 6.2062
H12 3.9848 3.4395 2.1952 1.0879 3.2728 4.1953 3.4568 2.1688 5.0723 4.3274 2.5039 3.6373 5.2765
H13 4.4928 5.1223 4.7176 3.4408 1.0851 2.2562 3.1455 2.4040 5.2765 6.2062 5.6073 3.6373 2.8808
H14 3.4408 4.7176 5.1223 4.4928 2.2562 1.0851 2.4040 3.1455 3.6373 5.6073 6.2062 5.2765 2.8808
Maximum atom distance is 6.2062Å 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 121.900 C1 C7 C6 148.745
C1 C7 N8 122.579 C2 C1 C7 115.520
C2 C3 C4 121.900 C3 C4 N8 115.520
C4 N8 C5 148.745 C4 N8 C7 122.579
C5 C6 C7 91.325 C5 N8 C7 88.675
C6 C5 N8 91.325 C6 C7 N8 88.675
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.516 C2 C1 H9 120.453
C2 C3 H11 119.583 C3 C2 H10 119.583
C3 C4 H12 120.453 C4 C3 H11 118.516
C5 C6 H14 134.548 C6 C5 H13 134.548
C7 C1 H9 124.027 C7 C6 H14 134.128
N8 C4 H12 124.027 N8 C5 H13 134.128

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