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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

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6321 -1.2372   -1.2372 0.0000 0.6321
C2 0.0000 -0.6321 -1.2372   -1.2372 0.0000 -0.6321
C3 0.0000 1.4663 -0.1295   -0.1295 0.0000 1.4663
C4 0.0000 -1.4663 -0.1295   -0.1295 0.0000 -1.4663
C5 0.0000 0.7043 1.0531   1.0531 0.0000 0.7043
C6 0.0000 -0.7043 1.0531   1.0531 0.0000 -0.7043
H7 0.0000 2.5486 -0.1251   -0.1251 0.0000 2.5486
H8 0.0000 -2.5486 -0.1251   -0.1251 0.0000 -2.5486
H9 0.0000 1.2233 2.0064   2.0064 0.0000 1.2233
H10 0.0000 -1.2233 2.0064   2.0064 0.0000 -1.2233
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10
C1 1.2641 1.3867 2.3728 2.2914 2.6517 2.2158 3.3695 3.2970 3.7367
C2 1.2641 2.3728 1.3867 2.6517 2.2914 3.3695 2.2158 3.7367 3.2970
C3 1.3867 2.3728 2.9326 1.4068 2.4719 1.0823 4.0149 2.1497 3.4346
C4 2.3728 1.3867 2.9326 2.4719 1.4068 4.0149 1.0823 3.4346 2.1497
C5 2.2914 2.6517 1.4068 2.4719 1.4087 2.1884 3.4597 1.0854 2.1505
C6 2.6517 2.2914 2.4719 1.4068 1.4087 3.4597 2.1884 2.1505 1.0854
H7 2.2158 3.3695 1.0823 4.0149 2.1884 3.4597 5.0971 2.5098 4.3325
H8 3.3695 2.2158 4.0149 1.0823 3.4597 2.1884 5.0971 4.3325 2.5098
H9 3.2970 3.7367 2.1497 3.4346 1.0854 2.1505 2.5098 4.3325 2.4467
H10 3.7367 3.2970 3.4346 2.1497 2.1505 1.0854 4.3325 2.5098 2.4467
Maximum atom distance is 5.0971Å 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 126.986 C1 C3 C5 110.220
C2 C1 C3 126.986 C2 C4 C6 110.220
C3 C5 C6 122.794 C4 C6 C5 122.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 127.221 C2 C4 H8 127.221
C3 C5 H9 118.640 C4 C6 H10 118.640
C5 C3 H7 122.559 C5 C6 H10 118.566
C6 C4 H8 122.559 C6 C5 H9 118.566

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