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Geometry for C6H2 (hexatriyne) 1Σg D*H

1910171554
InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H INChIKey=MZHROOGPARRVHS-UHFFFAOYSA-N

MP4/aug-cc-pVDZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6243
C2 0.0000 0.0000 -0.6243
C3 0.0000 0.0000 2.0054
C4 0.0000 0.0000 -2.0054
C5 0.0000 0.0000 3.2475
C6 0.0000 0.0000 -3.2475
H7 0.0000 0.0000 4.3251
H8 0.0000 0.0000 -4.3251
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8
C1 1.2486 1.3811 2.6297 2.6232 3.8718 3.7008 4.9494
C2 1.2486 2.6297 1.3811 3.8718 2.6232 4.9494 3.7008
C3 1.3811 2.6297 4.0107 1.2422 5.2529 2.3197 6.3304
C4 2.6297 1.3811 4.0107 5.2529 1.2422 6.3304 2.3197
C5 2.6232 3.8718 1.2422 5.2529 6.4950 1.0775 7.5726
C6 3.8718 2.6232 5.2529 1.2422 6.4950 7.5726 1.0775
H7 3.7008 4.9494 2.3197 6.3304 1.0775 7.5726 8.6501
H8 4.9494 3.7008 6.3304 2.3197 7.5726 1.0775 8.6501
Maximum atom distance is 8.6501Å between atoms H7 and H8.
picture of hexatriyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 C5 180.000
C2 C1 C3 180.000 C2 C4 C6 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H7 180.000 C4 C6 H8 180.000

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