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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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6253 -1.2409   -1.2409 0.0000 0.6253
C2 0.0000 -0.6253 -1.2409   -1.2409 0.0000 -0.6253
C3 0.0000 1.4593 -0.1291   -0.1291 0.0000 1.4593
C4 0.0000 -1.4593 -0.1291   -0.1291 0.0000 -1.4593
C5 0.0000 0.7055 1.0572   1.0572 0.0000 0.7055
C6 0.0000 -0.7055 1.0572   1.0572 0.0000 -0.7055
H7 0.0000 2.5433 -0.1341   -0.1341 0.0000 2.5433
H8 0.0000 -2.5433 -0.1341   -0.1341 0.0000 -2.5433
H9 0.0000 1.2279 2.0105   2.0105 0.0000 1.2279
H10 0.0000 -1.2279 2.0105   2.0105 0.0000 -1.2279
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10
C1 1.2505 1.3899 2.3625 2.2995 2.6556 2.2145 3.3563 3.3067 3.7424
C2 1.2505 2.3625 1.3899 2.6556 2.2995 3.3563 2.2145 3.7424 3.3067
C3 1.3899 2.3625 2.9186 1.4055 2.4685 1.0841 4.0027 2.1520 3.4349
C4 2.3625 1.3899 2.9186 2.4685 1.4055 4.0027 1.0841 3.4349 2.1520
C5 2.2995 2.6556 1.4055 2.4685 1.4109 2.1902 3.4604 1.0870 2.1556
C6 2.6556 2.2995 2.4685 1.4055 1.4109 3.4604 2.1902 2.1556 1.0870
H7 2.2145 3.3563 1.0841 4.0027 2.1902 3.4604 5.0867 2.5159 4.3384
H8 3.3563 2.2145 4.0027 1.0841 3.4604 2.1902 5.0867 4.3384 2.5159
H9 3.3067 3.7424 2.1520 3.4349 1.0870 2.1556 2.5159 4.3384 2.4558
H10 3.7424 3.3067 3.4349 2.1520 2.1556 1.0870 4.3384 2.5159 2.4558
Maximum atom distance is 5.0867Å 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 126.876 C1 C3 C5 110.689
C2 C1 C3 126.876 C2 C4 C6 110.689
C3 C5 C6 122.435 C4 C6 C5 122.435
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 126.608 C2 C4 H8 126.608
C3 C5 H9 118.841 C4 C6 H10 118.841
C5 C3 H7 122.703 C5 C6 H10 118.724
C6 C4 H8 122.703 C6 C5 H9 118.724

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