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Geometry for C6H8 ((Z)-hexa-1,3,5-triene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6634 0.7611   0.7611 0.0000 0.6634
C2 0.0000 -0.6634 0.7611   0.7611 0.0000 -0.6634
C3 0.0000 1.5438 -0.4063   -0.4063 0.0000 1.5438
C4 0.0000 -1.5438 -0.4063   -0.4063 0.0000 -1.5438
C5 0.0000 2.8606 -0.3172   -0.3172 0.0000 2.8606
C6 0.0000 -2.8606 -0.3172   -0.3172 0.0000 -2.8606
H7 0.0000 1.1625 1.7136   1.7136 0.0000 1.1625
H8 0.0000 -1.1625 1.7136   1.7136 0.0000 -1.1625
H9 0.0000 1.0924 -1.3803   -1.3803 0.0000 1.0924
H10 0.0000 -1.0924 -1.3803   -1.3803 0.0000 -1.0924
H11 0.0000 3.3621 0.6334   0.6334 0.0000 3.3621
H12 0.0000 -3.3621 0.6334   0.6334 0.0000 -3.3621
H13 0.0000 3.4808 -1.1925   -1.1925 0.0000 3.4808
H14 0.0000 -3.4808 -1.1925   -1.1925 0.0000 -3.4808
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3268 1.4622 2.4969 2.4475 3.6853 1.0754 2.0595 2.1840 2.7692 2.7017 4.0275 3.4285 4.5816
C2 1.3268 2.4969 1.4622 3.6853 2.4475 2.0595 1.0754 2.7692 2.1840 4.0275 2.7017 4.5816 3.4285
C3 1.4622 2.4969 3.0876 1.3198 4.4053 2.1539 3.4378 1.0736 2.8104 2.0945 5.0148 2.0905 5.0858
C4 2.4969 1.4622 3.0876 4.4053 1.3198 3.4378 2.1539 2.8104 1.0736 5.0148 2.0945 5.0858 2.0905
C5 2.4475 3.6853 1.3198 4.4053 5.7212 2.6472 4.5066 2.0632 4.0934 1.0747 6.2948 1.0728 6.4016
C6 3.6853 2.4475 4.4053 1.3198 5.7212 4.5066 2.6472 4.0934 2.0632 6.2948 1.0747 6.4016 1.0728
H7 1.0754 2.0595 2.1539 3.4378 2.6472 4.5066 2.3251 3.0947 3.8285 2.4505 4.6518 3.7175 5.4778
H8 2.0595 1.0754 3.4378 2.1539 4.5066 2.6472 2.3251 3.8285 3.0947 4.6518 2.4505 5.4778 3.7175
H9 2.1840 2.7692 1.0736 2.8104 2.0632 4.0934 3.0947 3.8285 2.1847 3.0342 4.8885 2.3959 4.5771
H10 2.7692 2.1840 2.8104 1.0736 4.0934 2.0632 3.8285 3.0947 2.1847 4.8885 3.0342 4.5771 2.3959
H11 2.7017 4.0275 2.0945 5.0148 1.0747 6.2948 2.4505 4.6518 3.0342 4.8885 6.7241 1.8297 7.0823
H12 4.0275 2.7017 5.0148 2.0945 6.2948 1.0747 4.6518 2.4505 4.8885 3.0342 6.7241 7.0823 1.8297
H13 3.4285 4.5816 2.0905 5.0858 1.0728 6.4016 3.7175 5.4778 2.3959 4.5771 1.8297 7.0823 6.9617
H14 4.5816 3.4285 5.0858 2.0905 6.4016 1.0728 5.4778 3.7175 4.5771 2.3959 7.0823 1.8297 6.9617
Maximum atom distance is 7.0823Å between atoms H11 and H14.
picture of (Z)-hexa-1,3,5-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 127.022 C1 C3 C5 123.150
C2 C1 C3 127.022 C2 C4 C6 123.150
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.655 C1 C3 H9 118.111
C2 C1 H7 117.655 C2 C4 H10 118.111
C3 C1 H7 115.323 C3 C5 H11 121.685
C3 C5 H13 121.450 C4 C2 H8 115.323
C4 C6 H12 121.685 C4 C6 H14 121.450
C5 C3 H9 118.738 C6 C4 H10 118.738
H11 C5 H13 116.865 H12 C6 H14 116.865

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