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Geometry for C6H4 ((Z)-Hexa-1,5-diyne-3-ene) 1A1 C2V

1910171554
InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H/b6-5- INChIKey=KIWAUQFHKHLABA-WAYWQWQTSA-N

MP2/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6785 1.1228   1.1228 0.0000 0.6785
C2 0.0000 -0.6785 1.1228   1.1228 0.0000 -0.6785
C3 0.0000 1.4581 -0.0651   -0.0651 0.0000 1.4581
C4 0.0000 -1.4581 -0.0651   -0.0651 0.0000 -1.4581
H5 0.0000 1.2030 2.0635   2.0635 0.0000 1.2030
H6 0.0000 -1.2030 2.0635   2.0635 0.0000 -1.2030
C7 0.0000 2.1507 -1.0739   -1.0739 0.0000 2.1507
C8 0.0000 -2.1507 -1.0739   -1.0739 0.0000 -2.1507
H9 0.0000 2.7307 -1.9661   -1.9661 0.0000 2.7307
H10 0.0000 -2.7307 -1.9661   -1.9661 0.0000 -2.7307
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 C7 C8 H9 H10
C1 1.3569 1.4209 2.4446 1.0770 2.1035 2.6445 3.5819 3.7085 4.6004
C2 1.3569 2.4446 1.4209 2.1035 1.0770 3.5819 2.6445 4.6004 3.7085
C3 1.4209 2.4446 2.9162 2.1438 3.4077 1.2237 3.7472 2.2877 4.6000
C4 2.4446 1.4209 2.9162 3.4077 2.1438 3.7472 1.2237 4.6000 2.2877
H5 1.0770 2.1035 2.1438 3.4077 2.4060 3.2774 4.5925 4.3094 5.6313
H6 2.1035 1.0770 3.4077 2.1438 2.4060 4.5925 3.2774 5.6313 4.3094
C7 2.6445 3.5819 1.2237 3.7472 3.2774 4.5925 4.3014 1.0641 4.9623
C8 3.5819 2.6445 3.7472 1.2237 4.5925 3.2774 4.3014 4.9623 1.0641
H9 3.7085 4.6004 2.2877 4.6000 4.3094 5.6313 1.0641 4.9623 5.4614
H10 4.6004 3.7085 4.6000 2.2877 5.6313 4.3094 4.9623 1.0641 5.4614
Maximum atom distance is 5.6313Å between atoms H5 and H10.
picture of (Z)-Hexa-1,5-diyne-3-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 123.277 C1 C3 C7 178.807
C2 C1 C3 123.277 C2 C4 C8 178.807
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.146 C2 C1 H5 119.146
C3 C1 H5 117.577 C3 C7 H9 178.558
C4 C2 H6 117.577 C4 C8 H10 178.558

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