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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

PBEPBE/cc-pVDZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6217
C2 0.0000 0.0000 -0.6217
C3 0.0000 0.0000 1.9791
C4 0.0000 0.0000 -1.9791
C5 0.0000 0.0000 3.2127
C6 0.0000 0.0000 -3.2127
H7 0.0000 0.0000 4.2920
H8 0.0000 0.0000 -4.2920
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8
C1 1.2433 1.3575 2.6008 2.5911 3.8344 3.6703 4.9137
C2 1.2433 2.6008 1.3575 3.8344 2.5911 4.9137 3.6703
C3 1.3575 2.6008 3.9583 1.2336 5.1919 2.3128 6.2711
C4 2.6008 1.3575 3.9583 5.1919 1.2336 6.2711 2.3128
C5 2.5911 3.8344 1.2336 5.1919 6.4255 1.0793 7.5047
C6 3.8344 2.5911 5.1919 1.2336 6.4255 7.5047 1.0793
H7 3.6703 4.9137 2.3128 6.2711 1.0793 7.5047 8.5840
H8 4.9137 3.6703 6.2711 2.3128 7.5047 1.0793 8.5840
Maximum atom distance is 8.5840Å 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.