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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

M06-2X/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4497 -0.6228   -0.6228 1.4497 0.0000
C2 0.0000 0.6856 -1.8584   -1.8584 0.6856 0.0000
C3 0.0000 -0.6856 -1.8584   -1.8584 -0.6856 0.0000
C4 0.0000 -1.4497 -0.6228   -0.6228 -1.4497 0.0000
C5 0.0000 -0.6709 2.0630   2.0630 -0.6709 0.0000
C6 0.0000 0.6709 2.0630   2.0630 0.6709 0.0000
C7 0.0000 0.7207 0.5224   0.5224 0.7207 0.0000
C8 0.0000 -0.7207 0.5224   0.5224 -0.7207 0.0000
H9 0.0000 2.5415 -0.6539   -0.6539 2.5415 0.0000
H10 0.0000 1.2282 -2.8058   -2.8058 1.2282 0.0000
H11 0.0000 -1.2282 -2.8058   -2.8058 -1.2282 0.0000
H12 0.0000 -2.5415 -0.6539   -0.6539 -2.5415 0.0000
H13 0.0000 -1.4494 2.8349   2.8349 -1.4494 0.0000
H14 0.0000 1.4494 2.8349   2.8349 1.4494 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4527 2.4670 2.8994 3.4221 2.7964 1.3576 2.4540 1.0922 2.1942 3.4550 3.9913 4.5123 3.4577
C2 1.4527 1.3713 2.4670 4.1494 3.9214 2.3810 2.7651 2.2125 1.0918 2.1355 3.4446 5.1561 4.7550
C3 2.4670 1.3713 1.4527 3.9214 4.1494 2.7651 2.3810 3.4446 2.1355 1.0918 2.2125 4.7550 5.1561
C4 2.8994 2.4670 1.4527 2.7964 3.4221 2.4540 1.3576 3.9913 3.4550 2.1942 1.0922 3.4577 4.5123
C5 3.4221 4.1494 3.9214 2.7964 1.3419 2.0760 1.5414 4.2072 5.2261 4.9006 3.2985 1.0963 2.2565
C6 2.7964 3.9214 4.1494 3.4221 1.3419 1.5414 2.0760 3.2985 4.9006 5.2261 4.2072 2.2565 1.0963
C7 1.3576 2.3810 2.7651 2.4540 2.0760 1.5414 1.4413 2.1677 3.3667 3.8568 3.4677 3.1713 2.4246
C8 2.4540 2.7651 2.3810 1.3576 1.5414 2.0760 1.4413 3.4677 3.8568 3.3667 2.1677 2.4246 3.1713
H9 1.0922 2.2125 3.4446 3.9913 4.2072 3.2985 2.1677 3.4677 2.5210 4.3407 5.0830 5.3009 3.6557
H10 2.1942 1.0918 2.1355 3.4550 5.2261 4.9006 3.3667 3.8568 2.5210 2.4565 4.3407 6.2440 5.6450
H11 3.4550 2.1355 1.0918 2.1942 4.9006 5.2261 3.8568 3.3667 4.3407 2.4565 2.5210 5.6450 6.2440
H12 3.9913 3.4446 2.2125 1.0922 3.2985 4.2072 3.4677 2.1677 5.0830 4.3407 2.5210 3.6557 5.3009
H13 4.5123 5.1561 4.7550 3.4577 1.0963 2.2565 3.1713 2.4246 5.3009 6.2440 5.6450 3.6557 2.8989
H14 3.4577 4.7550 5.1561 4.5123 2.2565 1.0963 2.4246 3.1713 3.6557 5.6450 6.2440 5.3009 2.8989
Maximum atom distance is 6.2440Å 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 121.732 C1 C7 C6 149.369
C1 C7 N8 122.481 C2 C1 C7 115.787
C2 C3 C4 121.732 C3 C4 N8 115.787
C4 N8 C5 149.369 C4 N8 C7 122.481
C5 C6 C7 91.849 C5 N8 C7 88.151
C6 C5 N8 91.849 C6 C7 N8 88.151
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.467 C2 C1 H9 120.103
C2 C3 H11 119.801 C3 C2 H10 119.801
C3 C4 H12 120.103 C4 C3 H11 118.467
C5 C6 H14 135.243 C6 C5 H13 135.243
C7 C1 H9 124.110 C7 C6 H14 132.907
N8 C4 H12 124.110 N8 C5 H13 132.907

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