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Geometry for C6H8 ((Z)-hexa-2,3,4-triene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-4H,1-2H3/b4-3- INChIKey=UCAJIFZNHMIWOD-ARJAWSKDSA-N

HF/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0000 2.1929 1.6263   1.6263 0.0000 2.1929
H2 0.8739 3.4359 0.7401   0.7401 0.8739 3.4359
H3 -0.8739 3.4359 0.7401   0.7401 -0.8739 3.4359
H4 0.0000 -2.1929 1.6263   1.6263 0.0000 -2.1929
H5 0.8739 -3.4359 0.7401   0.7401 0.8739 -3.4359
H6 -0.8739 -3.4359 0.7401   0.7401 -0.8739 -3.4359
C7 0.0000 2.7928 0.7275   0.7275 0.0000 2.7928
C8 0.0000 -2.7928 0.7275   0.7275 0.0000 -2.7928
H9 0.0000 2.4362 -1.4540   -1.4540 0.0000 2.4362
H10 0.0000 -2.4362 -1.4540   -1.4540 0.0000 -2.4362
C11 0.0000 -0.6300 -0.5000   -0.5000 0.0000 -0.6300
C12 0.0000 0.6300 -0.5000   -0.5000 0.0000 0.6300
C13 0.0000 1.9308 -0.5030   -0.5030 0.0000 1.9308
C14 0.0000 -1.9308 -0.5030   -0.5030 0.0000 -1.9308
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 H10 C11 C12 C13 C14
H1 1.7590 1.7590 4.3858 5.7648 5.7648 1.0806 5.0660 3.0899 5.5603 3.5341 2.6389 2.1453 4.6409
H2 1.7590 1.7477 5.7648 6.8719 7.0906 1.0851 6.2897 2.5646 6.3293 4.3397 3.1898 2.1388 5.5776
H3 1.7590 1.7477 5.7648 7.0906 6.8719 1.0851 6.2897 2.5646 6.3293 4.3397 3.1898 2.1388 5.5776
H4 4.3858 5.7648 5.7648 1.7590 1.7590 5.0660 1.0806 5.5603 3.0899 2.6389 3.5341 4.6409 2.1453
H5 5.7648 6.8719 7.0906 1.7590 1.7477 6.2897 1.0851 6.3293 2.5646 3.1898 4.3397 5.5776 2.1388
H6 5.7648 7.0906 6.8719 1.7590 1.7477 6.2897 1.0851 6.3293 2.5646 3.1898 4.3397 5.5776 2.1388
C7 1.0806 1.0851 1.0851 5.0660 6.2897 6.2897 5.5856 2.2105 5.6658 3.6362 2.4869 1.5024 4.8812
C8 5.0660 6.2897 6.2897 1.0806 1.0851 1.0851 5.5856 5.6658 2.2105 2.4869 3.6362 4.8812 1.5024
H9 3.0899 2.5646 2.5646 5.5603 6.3293 6.3293 2.2105 5.6658 4.8724 3.2112 2.0427 1.0770 4.4693
H10 5.5603 6.3293 6.3293 3.0899 2.5646 2.5646 5.6658 2.2105 4.8724 2.0427 3.2112 4.4693 1.0770
C11 3.5341 4.3397 4.3397 2.6389 3.1898 3.1898 3.6362 2.4869 3.2112 2.0427 1.2600 2.5608 1.3008
C12 2.6389 3.1898 3.1898 3.5341 4.3397 4.3397 2.4869 3.6362 2.0427 3.2112 1.2600 1.3008 2.5608
C13 2.1453 2.1388 2.1388 4.6409 5.5776 5.5776 1.5024 4.8812 1.0770 4.4693 2.5608 1.3008 3.8615
C14 4.6409 5.5776 5.5776 2.1453 2.1388 2.1388 4.8812 1.5024 4.4693 1.0770 1.3008 2.5608 3.8615
Maximum atom distance is 7.0906Å between atoms H2 and H6.
picture of (Z)-hexa-2,3,4-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C13 C12 124.883 C8 C14 C11 124.883
C11 C12 C13 179.869 C12 C11 C14 179.869
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C7 H2 108.627 H1 C7 H3 108.627
H1 C7 C13 111.264 H2 C7 H3 107.285
H2 C7 C13 110.461 H3 C7 C13 110.461
H4 C8 H5 108.627 H4 C8 H6 108.627
H4 C8 C14 111.264 H5 C8 H6 107.285
H5 C8 C14 110.461 H6 C8 C14 110.461
C7 C13 H9 116.997 C8 C14 H10 116.997
H9 C13 C12 118.120 H10 C14 C11 118.120

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