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Geometry for C6H4 (Benzyne) 1A1 C2V

1910171554
InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H INChIKey=KLYCPFXDDDMZNQ-UHFFFAOYSA-N

HF/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6268 -1.2441   -1.2441 0.0000 0.6268
C2 0.0000 -0.6268 -1.2441   -1.2441 0.0000 -0.6268
C3 0.0000 1.4775 -0.1285   -0.1285 0.0000 1.4775
C4 0.0000 -1.4775 -0.1285   -0.1285 0.0000 -1.4775
C5 0.0000 0.7142 1.0599   1.0599 0.0000 0.7142
C6 0.0000 -0.7142 1.0599   1.0599 0.0000 -0.7142
H7 0.0000 2.5550 -0.1353   -0.1353 0.0000 2.5550
H8 0.0000 -2.5550 -0.1353   -0.1353 0.0000 -2.5550
H9 0.0000 1.2292 2.0112   2.0112 0.0000 1.2292
H10 0.0000 -1.2292 2.0112   2.0112 0.0000 -1.2292
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10
C1 1.2537 1.4029 2.3817 2.3056 2.6658 2.2243 3.3695 3.3105 3.7472
C2 1.2537 2.3817 1.4029 2.6658 2.3056 3.3695 2.2243 3.7472 3.3105
C3 1.4029 2.3817 2.9549 1.4124 2.4931 1.0776 4.0325 2.1541 3.4503
C4 2.3817 1.4029 2.9549 2.4931 1.4124 4.0325 1.0776 3.4503 2.1541
C5 2.3056 2.6658 1.4124 2.4931 1.4284 2.1948 3.4808 1.0818 2.1638
C6 2.6658 2.3056 2.4931 1.4124 1.4284 3.4808 2.1948 2.1638 1.0818
H7 2.2243 3.3695 1.0776 4.0325 2.1948 3.4808 5.1101 2.5229 4.3506
H8 3.3695 2.2243 4.0325 1.0776 3.4808 2.1948 5.1101 4.3506 2.5229
H9 3.3105 3.7472 2.1541 3.4503 1.0818 2.1638 2.5229 4.3506 2.4584
H10 3.7472 3.3105 3.4503 2.1541 2.1638 1.0818 4.3506 2.5229 2.4584
Maximum atom distance is 5.1101Å between atoms H7 and H8.
picture of Benzyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 127.326 C1 C3 C5 109.963
C2 C1 C3 127.326 C2 C4 C6 109.963
C3 C5 C6 122.711 C4 C6 C5 122.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 126.966 C2 C4 H8 126.966
C3 C5 H9 118.862 C4 C6 H10 118.862
C5 C3 H7 123.071 C5 C6 H10 118.427
C6 C4 H8 123.071 C6 C5 H9 118.427

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