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Geometry for C6H8 (1,4-Cyclohexadiene) 1Ag C2V

1910171554
InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 INChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5042 0.0000 0.0000   1.5042 0.0000 0.0000
C2 -1.5042 0.0000 0.0000   -1.5042 0.0000 0.0000
C3 -0.6687 1.2532 0.0000   -0.6687 1.2532 0.0000
C4 0.6687 1.2532 0.0000   0.6687 1.2532 0.0000
C5 -0.6687 -1.2532 0.0000   -0.6687 -1.2532 0.0000
C6 0.6687 -1.2532 0.0000   0.6687 -1.2532 0.0000
H7 1.2087 -2.1978 0.0000   1.2087 -2.1978 0.0000
H8 -1.2087 -2.1978 0.0000   -1.2087 -2.1978 0.0000
H9 1.2087 2.1978 0.0000   1.2087 2.1978 0.0000
H10 -1.2087 2.1978 0.0000   -1.2087 2.1978 0.0000
H11 2.1754 0.0000 0.8714   2.1754 0.0000 0.8714
H12 -2.1754 0.0000 0.8714   -2.1754 0.0000 0.8714
H13 2.1754 0.0000 -0.8714   2.1754 0.0000 -0.8714
H14 -2.1754 0.0000 -0.8714   -2.1754 0.0000 -0.8714
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0084 2.5084 1.5061 2.5084 1.5061 2.2175 3.4914 2.2175 3.4914 1.0999 3.7814 1.0999 3.7814
C2 3.0084 1.5061 2.5084 1.5061 2.5084 3.4914 2.2175 3.4914 2.2175 3.7814 1.0999 3.7814 1.0999
C3 2.5084 1.5061 1.3374 2.5063 2.8408 3.9286 3.4929 2.1017 1.0881 3.2278 2.1447 3.2278 2.1447
C4 1.5061 2.5084 1.3374 2.8408 2.5063 3.4929 3.9286 1.0881 2.1017 2.1447 3.2278 2.1447 3.2278
C5 2.5084 1.5061 2.5063 2.8408 1.3374 2.1017 1.0881 3.9286 3.4929 3.2278 2.1447 3.2278 2.1447
C6 1.5061 2.5084 2.8408 2.5063 1.3374 1.0881 2.1017 3.4929 3.9286 2.1447 3.2278 2.1447 3.2278
H7 2.2175 3.4914 3.9286 3.4929 2.1017 1.0881 2.4174 4.3955 5.0164 2.5542 4.1281 2.5542 4.1281
H8 3.4914 2.2175 3.4929 3.9286 1.0881 2.1017 2.4174 5.0164 4.3955 4.1281 2.5542 4.1281 2.5542
H9 2.2175 3.4914 2.1017 1.0881 3.9286 3.4929 4.3955 5.0164 2.4174 2.5542 4.1281 2.5542 4.1281
H10 3.4914 2.2175 1.0881 2.1017 3.4929 3.9286 5.0164 4.3955 2.4174 4.1281 2.5542 4.1281 2.5542
H11 1.0999 3.7814 3.2278 2.1447 3.2278 2.1447 2.5542 4.1281 2.5542 4.1281 4.3508 1.7428 4.6869
H12 3.7814 1.0999 2.1447 3.2278 2.1447 3.2278 4.1281 2.5542 4.1281 2.5542 4.3508 4.6869 1.7428
H13 1.0999 3.7814 3.2278 2.1447 3.2278 2.1447 2.5542 4.1281 2.5542 4.1281 1.7428 4.6869 4.3508
H14 3.7814 1.0999 2.1447 3.2278 2.1447 3.2278 4.1281 2.5542 4.1281 2.5542 4.6869 1.7428 4.3508
Maximum atom distance is 5.0164Å between atoms H7 and H10.
picture of 1,4-Cyclohexadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 123.692 C1 C6 C5 123.692
C2 C3 C4 123.692 C2 C5 C6 123.692
C3 C2 C5 112.616 C4 C1 C6 112.616
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.555 C1 C6 H7 116.555
C2 C3 H10 116.555 C2 C5 H8 116.555
C3 C2 H12 109.785 C3 C2 H14 109.785
C3 C4 H9 119.753 C4 C1 H11 109.785
C4 C1 H13 109.785 C4 C3 H10 119.753
C5 C2 H12 109.785 C5 C2 H14 109.785
C5 C6 H7 119.753 C6 C1 H11 109.785
C6 C1 H13 109.785 C6 C5 H8 119.753
H11 C1 H13 104.792 H12 C2 H14 104.792

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