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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

B3PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6271 -1.2354   -1.2354 0.0000 0.6271
C2 0.0000 -0.6271 -1.2354   -1.2354 0.0000 -0.6271
C3 0.0000 1.4650 -0.1335   -0.1335 0.0000 1.4650
C4 0.0000 -1.4650 -0.1335   -0.1335 0.0000 -1.4650
C5 0.0000 0.7027 1.0553   1.0553 0.0000 0.7027
C6 0.0000 -0.7027 1.0553   1.0553 0.0000 -0.7027
H7 0.0000 2.5562 -0.1329   -0.1329 0.0000 2.5562
H8 0.0000 -2.5562 -0.1329   -0.1329 0.0000 -2.5562
H9 0.0000 1.2294 2.0141   2.0141 0.0000 1.2294
H10 0.0000 -1.2294 2.0141   2.0141 0.0000 -1.2294
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10
C1 1.2543 1.3843 2.3646 2.2919 2.6488 2.2219 3.3688 3.3049 3.7425
C2 1.2543 2.3646 1.3843 2.6488 2.2919 3.3688 2.2219 3.7425 3.3049
C3 1.3843 2.3646 2.9301 1.4122 2.4724 1.0911 4.0212 2.1605 3.4456
C4 2.3646 1.3843 2.9301 2.4724 1.4122 4.0212 1.0911 3.4456 2.1605
C5 2.2919 2.6488 1.4122 2.4724 1.4055 2.2016 3.4688 1.0939 2.1570
C6 2.6488 2.2919 2.4724 1.4122 1.4055 3.4688 2.2016 2.1570 1.0939
H7 2.2219 3.3688 1.0911 4.0212 2.2016 3.4688 5.1124 2.5239 4.3521
H8 3.3688 2.2219 4.0212 1.0911 3.4688 2.2016 5.1124 4.3521 2.5239
H9 3.3049 3.7425 2.1605 3.4456 1.0939 2.1570 2.5239 4.3521 2.4589
H10 3.7425 3.3049 3.4456 2.1605 2.1570 1.0939 4.3521 2.5239 2.4589
Maximum atom distance is 5.1124Å 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 127.250 C1 C3 C5 110.081
C2 C1 C3 127.250 C2 C4 C6 110.081
C3 C5 C6 122.669 C4 C6 C5 122.669
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 127.283 C2 C4 H8 127.283
C3 C5 H9 118.551 C4 C6 H10 118.551
C5 C3 H7 122.636 C5 C6 H10 118.780
C6 C4 H8 122.636 C6 C5 H9 118.780

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