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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/Def2TZVPP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0309 0.5913 0.0000   0.5640 0.1803 0.0000
C2 -0.0309 -0.5913 0.0000   -0.5640 -0.1803 0.0000
C3 -0.0309 2.0194 0.0000   1.9608 0.4837 0.0000
C4 0.0309 -2.0194 0.0000   -1.9608 -0.4837 0.0000
C5 1.0341 2.8032 0.0000   2.4480 1.7131 0.0000
C6 -1.0341 -2.8032 0.0000   -2.4480 -1.7131 0.0000
H7 -1.0121 2.4578 0.0000   2.6344 -0.3537 0.0000
H8 1.0121 -2.4578 0.0000   -2.6344 0.3537 0.0000
H9 2.0306 2.4041 0.0000   1.8086 2.5753 0.0000
H10 0.9200 3.8688 0.0000   3.5076 1.8738 0.0000
H11 -2.0306 -2.4041 0.0000   -1.8086 -2.5753 0.0000
H12 -0.9200 -3.8688 0.0000   -3.5076 -1.8738 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.1842 1.4294 2.6107 2.4288 3.5577 2.1382 3.2031 2.6991 3.3960 3.6362 4.5604
C2 1.1842 2.6107 1.4294 3.5577 2.4288 3.2031 2.1382 3.6362 4.5604 2.6991 3.3960
C3 1.4294 2.6107 4.0392 1.3224 4.9258 1.0747 4.5971 2.0971 2.0796 4.8545 5.9549
C4 2.6107 1.4294 4.0392 4.9258 1.3224 4.5971 1.0747 4.8545 5.9549 2.0971 2.0796
C5 2.4288 3.5577 1.3224 4.9258 5.9758 2.0752 5.2611 1.0734 1.0717 6.0422 6.9523
C6 3.5577 2.4288 4.9258 1.3224 5.9758 5.2611 2.0752 6.0422 6.9523 1.0734 1.0717
H7 2.1382 3.2031 1.0747 4.5971 2.0752 5.2611 5.3161 3.0432 2.3925 4.9675 6.3273
H8 3.2031 2.1382 4.5971 1.0747 5.2611 2.0752 5.3161 4.9675 6.3273 3.0432 2.3925
H9 2.6991 3.6362 2.0971 4.8545 1.0734 6.0422 3.0432 4.9675 1.8381 6.2938 6.9322
H10 3.3960 4.5604 2.0796 5.9549 1.0717 6.9523 2.3925 6.3273 1.8381 6.9322 7.9534
H11 3.6362 2.6991 4.8545 2.0971 6.0422 1.0734 4.9675 3.0432 6.2938 6.9322 1.8381
H12 4.5604 3.3960 5.9549 2.0796 6.9523 1.0717 6.3273 2.3925 6.9322 7.9534 1.8381
Maximum atom distance is 7.9534Å 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 174.527 C1 C3 C5 123.873
C2 C1 C3 174.527 C2 C4 C6 123.873
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 116.557 C2 C4 H8 116.557
C3 C5 H9 121.820 C3 C5 H10 120.244
C4 C6 H11 121.820 C4 C6 H12 120.244
C5 C3 H7 119.569 C6 C4 H8 119.569
H9 C5 H10 117.937 H11 C6 H12 117.937

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