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Geometry for C6H6 (2,4-Hexadiyne) 1A1' D3H

1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3 INChIKey=PCTCNWZFDASPLA-UHFFFAOYSA-N

MP2/Def2TZVPP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6870   0.6870 0.0000 0.0000
C2 0.0000 0.0000 -0.6870   -0.6870 0.0000 0.0000
C3 0.0000 0.0000 1.9069   1.9069 0.0000 0.0000
C4 0.0000 0.0000 -1.9069   -1.9069 0.0000 0.0000
C5 0.0000 0.0000 3.3646   3.3646 0.0000 0.0000
C6 0.0000 0.0000 -3.3646   -3.3646 0.0000 0.0000
H7 0.0000 1.0191 3.7466   3.7466 1.0191 0.0000
H8 -0.8826 -0.5095 3.7466   3.7466 -0.5095 -0.8826
H9 0.8826 -0.5095 3.7466   3.7466 -0.5095 0.8826
H10 0.0000 1.0191 -3.7466   -3.7466 1.0191 0.0000
H11 0.8826 -0.5095 -3.7466   -3.7466 -0.5095 0.8826
H12 -0.8826 -0.5095 -3.7466   -3.7466 -0.5095 -0.8826
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3741 1.2198 2.5939 2.6776 4.0516 3.2248 3.2248 3.2248 4.5492 4.5492 4.5492
C2 1.3741 2.5939 1.2198 4.0516 2.6776 4.5492 4.5492 4.5492 3.2248 3.2248 3.2248
C3 1.2198 2.5939 3.8137 1.4577 5.2715 2.1031 2.1031 2.1031 5.7445 5.7445 5.7445
C4 2.5939 1.2198 3.8137 5.2715 1.4577 5.7445 5.7445 5.7445 2.1031 2.1031 2.1031
C5 2.6776 4.0516 1.4577 5.2715 6.7292 1.0883 1.0883 1.0883 7.1838 7.1838 7.1838
C6 4.0516 2.6776 5.2715 1.4577 6.7292 7.1838 7.1838 7.1838 1.0883 1.0883 1.0883
H7 3.2248 4.5492 2.1031 5.7445 1.0883 7.1838 1.7651 1.7651 7.4931 7.6982 7.6982
H8 3.2248 4.5492 2.1031 5.7445 1.0883 7.1838 1.7651 1.7651 7.6982 7.6982 7.4931
H9 3.2248 4.5492 2.1031 5.7445 1.0883 7.1838 1.7651 1.7651 7.6982 7.4931 7.6982
H10 4.5492 3.2248 5.7445 2.1031 7.1838 1.0883 7.4931 7.6982 7.6982 1.7651 1.7651
H11 4.5492 3.2248 5.7445 2.1031 7.1838 1.0883 7.6982 7.6982 7.4931 1.7651 1.7651
H12 4.5492 3.2248 5.7445 2.1031 7.1838 1.0883 7.6982 7.4931 7.6982 1.7651 1.7651
Maximum atom distance is 7.6982Å between atoms H8 and H11.
picture of 2,4-Hexadiyne
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 110.546 C3 C5 H8 110.546
C3 C5 H9 110.546 C4 C6 H10 110.546
C4 C6 H11 110.546 C4 C6 H12 110.546
H7 C5 H8 108.375 H7 C5 H9 108.375
H8 C5 H9 108.375 H10 C6 H11 108.375
H10 C6 H12 108.375 H11 C6 H12 108.375

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