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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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6742 0.7558   0.7558 0.0000 0.6742
C2 0.0000 -0.6742 0.7558   0.7558 0.0000 -0.6742
C3 0.0000 1.5452 -0.3995   -0.3995 0.0000 1.5452
C4 0.0000 -1.5452 -0.3995   -0.3995 0.0000 -1.5452
C5 0.0000 2.8793 -0.3184   -0.3184 0.0000 2.8793
C6 0.0000 -2.8793 -0.3184   -0.3184 0.0000 -2.8793
H7 0.0000 1.1768 1.7202   1.7202 0.0000 1.1768
H8 0.0000 -1.1768 1.7202   1.7202 0.0000 -1.1768
H9 0.0000 1.0865 -1.3841   -1.3841 0.0000 1.0865
H10 0.0000 -1.0865 -1.3841   -1.3841 0.0000 -1.0865
H11 0.0000 3.3899 0.6397   0.6397 0.0000 3.3899
H12 0.0000 -3.3899 0.6397   0.6397 0.0000 -3.3899
H13 0.0000 3.5034 -1.2038   -1.2038 0.0000 3.5034
H14 0.0000 -3.5034 -1.2038   -1.2038 0.0000 -3.5034
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3483 1.4469 2.5021 2.4528 3.7122 1.0875 2.0871 2.1793 2.7711 2.7182 4.0657 3.4416 4.6144
C2 1.3483 2.5021 1.4469 3.7122 2.4528 2.0871 1.0875 2.7711 2.1793 4.0657 2.7182 4.6144 3.4416
C3 1.4469 2.5021 3.0905 1.3365 4.4252 2.1514 3.4500 1.0863 2.8099 2.1172 5.0434 2.1170 5.1124
C4 2.5021 1.4469 3.0905 4.4252 1.3365 3.4500 2.1514 2.8099 1.0863 5.0434 2.1172 5.1124 2.1170
C5 2.4528 3.7122 1.3365 4.4252 5.7585 2.6560 4.5395 2.0856 4.1065 1.0856 6.3419 1.0833 6.4438
C6 3.7122 2.4528 4.4252 1.3365 5.7585 4.5395 2.6560 4.1065 2.0856 6.3419 1.0856 6.4438 1.0833
H7 1.0875 2.0871 2.1514 3.4500 2.6560 4.5395 2.3536 3.1056 3.8418 2.4628 4.6928 3.7367 5.5185
H8 2.0871 1.0875 3.4500 2.1514 4.5395 2.6560 2.3536 3.8418 3.1056 4.6928 2.4628 5.5185 3.7367
H9 2.1793 2.7711 1.0863 2.8099 2.0856 4.1065 3.1056 3.8418 2.1730 3.0661 4.9126 2.4237 4.5935
H10 2.7711 2.1793 2.8099 1.0863 4.1065 2.0856 3.8418 3.1056 2.1730 4.9126 3.0661 4.5935 2.4237
H11 2.7182 4.0657 2.1172 5.0434 1.0856 6.3419 2.4628 4.6928 3.0661 4.9126 6.7798 1.8469 7.1356
H12 4.0657 2.7182 5.0434 2.1172 6.3419 1.0856 4.6928 2.4628 4.9126 3.0661 6.7798 7.1356 1.8469
H13 3.4416 4.6144 2.1170 5.1124 1.0833 6.4438 3.7367 5.5185 2.4237 4.5935 1.8469 7.1356 7.0069
H14 4.6144 3.4416 5.1124 2.1170 6.4438 1.0833 5.5185 3.7367 4.5935 2.4237 7.1356 1.8469 7.0069
Maximum atom distance is 7.1356Å 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 127.016 C1 C3 C5 123.537
C2 C1 C3 127.016 C2 C4 C6 123.537
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.529 C1 C3 H9 118.003
C2 C1 H7 117.529 C2 C4 H10 118.003
C3 C1 H7 115.455 C3 C5 H11 121.537
C3 C5 H13 121.704 C4 C2 H8 115.455
C4 C6 H12 121.537 C4 C6 H14 121.704
C5 C3 H9 118.459 C6 C4 H10 118.459
H11 C5 H13 116.759 H12 C6 H14 116.759

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