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Geometry for C6H6 (Hexa-1,5-diene-3-yne) 1Ag C2H

1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2 INChIKey=AUBDSFLQOBEOPX-UHFFFAOYSA-N

HF/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5997 0.0000   0.5797 0.1537 0.0000
C2 0.0000 -0.5997 0.0000   -0.5797 -0.1537 0.0000
C3 0.0000 2.0310 0.0000   1.9631 0.5207 0.0000
C4 0.0000 -2.0310 0.0000   -1.9631 -0.5207 0.0000
C5 1.0954 2.7814 0.0000   2.4076 1.7719 0.0000
C6 -1.0954 -2.7814 0.0000   -2.4076 -1.7719 0.0000
H7 -0.9675 2.4994 0.0000   2.6639 -0.2944 0.0000
H8 0.9675 -2.4994 0.0000   -2.6639 0.2944 0.0000
H9 2.0780 2.3513 0.0000   1.7399 2.6113 0.0000
H10 1.0323 3.8519 0.0000   3.4585 1.9853 0.0000
H11 -2.0780 -2.3513 0.0000   -1.7399 -2.6113 0.0000
H12 -1.0323 -3.8519 0.0000   -3.4585 -1.9853 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.1994 1.4313 2.6307 2.4412 3.5541 2.1319 3.2466 2.7177 3.4121 3.6092 4.5697
C2 1.1994 2.6307 1.4313 3.5541 2.4412 3.2466 2.1319 3.6092 4.5697 2.7177 3.4121
C3 1.4313 2.6307 4.0619 1.3278 4.9354 1.0749 4.6325 2.1025 2.0932 4.8499 5.9727
C4 2.6307 1.4313 4.0619 4.9354 1.3278 4.6325 1.0749 4.8499 5.9727 2.1025 2.0932
C5 2.4412 3.5541 1.3278 4.9354 5.9786 2.0821 5.2823 1.0726 1.0723 6.0344 6.9662
C6 3.5541 2.4412 4.9354 1.3278 5.9786 5.2823 2.0821 6.0344 6.9662 1.0726 1.0723
H7 2.1319 3.2466 1.0749 4.6325 2.0821 5.2823 5.3602 3.0491 2.4142 4.9761 6.3516
H8 3.2466 2.1319 4.6325 1.0749 5.2823 2.0821 5.3602 4.9761 6.3516 3.0491 2.4142
H9 2.7177 3.6092 2.1025 4.8499 1.0726 6.0344 3.0491 4.9761 1.8290 6.2758 6.9392
H10 3.4121 4.5697 2.0932 5.9727 1.0723 6.9662 2.4142 6.3516 1.8290 6.9392 7.9756
H11 3.6092 2.7177 4.8499 2.1025 6.0344 1.0726 4.9761 3.0491 6.2758 6.9392 1.8290
H12 4.5697 3.4121 5.9727 2.0932 6.9662 1.0723 6.3516 2.4142 6.9392 7.9756 1.8290
Maximum atom distance is 7.9756Å between atoms H10 and H12.
picture of Hexa-1,5-diene-3-yne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 C5 124.415
C2 C1 C3 180.000 C2 C4 C6 124.415
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 115.834 C2 C4 H8 115.834
C3 C5 H9 121.944 C3 C5 H10 121.044
C4 C6 H11 121.944 C4 C6 H12 121.044
C5 C3 H7 119.751 C6 C4 H8 119.751
H9 C5 H10 117.013 H11 C6 H12 117.013

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