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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.6776 0.7570
C2 0.0000 -0.6776 0.7570
C3 0.0000 1.5545 -0.4010
C4 0.0000 -1.5545 -0.4010
C5 0.0000 2.8950 -0.3184
C6 0.0000 -2.8950 -0.3184
H7 0.0000 1.1823 1.7228
H8 0.0000 -1.1823 1.7228
H9 0.0000 1.0936 -1.3870
H10 0.0000 -1.0936 -1.3870
H11 0.0000 3.4057 0.6423
H12 0.0000 -3.4057 0.6423
H13 0.0000 3.5232 -1.2039
H14 0.0000 -3.5232 -1.2039
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3552 1.4526 2.5146 2.4644 3.7310 1.0896 2.0957 2.1841 2.7810 2.7305 4.0849 3.4558 4.6359
C2 1.3552 2.5146 1.4526 3.7310 2.4644 2.0957 1.0896 2.7810 2.1841 4.0849 2.7305 4.6359 3.4558
C3 1.4526 2.5146 3.1089 1.3431 4.4502 2.1561 3.4641 1.0884 2.8256 2.1250 5.0687 2.1261 5.1407
C4 2.5146 1.4526 3.1089 4.4502 1.3431 3.4641 2.1561 2.8256 1.0884 5.0687 2.1250 5.1407 2.1261
C5 2.4644 3.7310 1.3431 4.4502 5.7901 2.6645 4.5597 2.0946 4.1293 1.0879 6.3735 1.0857 6.4790
C6 3.7310 2.4644 4.4502 1.3431 5.7901 4.5597 2.6645 4.1293 2.0946 6.3735 1.0879 6.4790 1.0857
H7 1.0896 2.0957 2.1561 3.4641 2.6645 4.5597 2.3646 3.1111 3.8536 2.4720 4.7135 3.7477 5.5414
H8 2.0957 1.0896 3.4641 2.1561 4.5597 2.6645 2.3646 3.8536 3.1111 4.7135 2.4720 5.5414 3.7477
H9 2.1841 2.7810 1.0884 2.8256 2.0946 4.1293 3.1111 3.8536 2.1871 3.0763 4.9357 2.4365 4.6204
H10 2.7810 2.1841 2.8256 1.0884 4.1293 2.0946 3.8536 3.1111 2.1871 4.9357 3.0763 4.6204 2.4365
H11 2.7305 4.0849 2.1250 5.0687 1.0879 6.3735 2.4720 4.7135 3.0763 4.9357 6.8114 1.8499 7.1706
H12 4.0849 2.7305 5.0687 2.1250 6.3735 1.0879 4.7135 2.4720 4.9357 3.0763 6.8114 7.1706 1.8499
H13 3.4558 4.6359 2.1261 5.1407 1.0857 6.4790 3.7477 5.5414 2.4365 4.6204 1.8499 7.1706 7.0463
H14 4.6359 3.4558 5.1407 2.1261 6.4790 1.0857 5.5414 3.7477 4.6204 2.4365 7.1706 1.8499 7.0463
Maximum atom distance is 7.1706Å 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 127.131 C1 C3 C5 123.602
C2 C1 C3 127.131 C2 C4 C6 123.602
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.592 C1 C3 H9 117.816
C2 C1 H7 117.592 C2 C4 H10 117.816
C3 C1 H7 115.277 C3 C5 H11 121.524
C3 C5 H13 121.821 C4 C2 H8 115.277
C4 C6 H12 121.524 C4 C6 H14 121.821
C5 C3 H9 118.582 C6 C4 H10 118.582
H11 C5 H13 116.656 H12 C6 H14 116.656

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