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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

BLYP/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5161 0.0000 0.0000   1.5161 0.0000 0.0000
C2 -1.5161 0.0000 0.0000   -1.5161 0.0000 0.0000
C3 -0.6716 1.2696 0.0000   -0.6716 1.2696 0.0000
C4 0.6716 1.2696 0.0000   0.6716 1.2696 0.0000
C5 -0.6716 -1.2696 0.0000   -0.6716 -1.2696 0.0000
C6 0.6716 -1.2696 0.0000   0.6716 -1.2696 0.0000
H7 1.2197 -2.2172 0.0000   1.2197 -2.2172 0.0000
H8 -1.2197 -2.2172 0.0000   -1.2197 -2.2172 0.0000
H9 1.2197 2.2172 0.0000   1.2197 2.2172 0.0000
H10 -1.2197 2.2172 0.0000   -1.2197 2.2172 0.0000
H11 2.1880 0.0000 0.8840   2.1880 0.0000 0.8840
H12 -2.1880 0.0000 0.8840   -2.1880 0.0000 0.8840
H13 2.1880 0.0000 -0.8840   2.1880 0.0000 -0.8840
H14 -2.1880 0.0000 -0.8840   -2.1880 0.0000 -0.8840
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0322 2.5294 1.5248 2.5294 1.5248 2.2369 3.5214 2.2369 3.5214 1.1103 3.8081 1.1103 3.8081
C2 3.0322 1.5248 2.5294 1.5248 2.5294 3.5214 2.2369 3.5214 2.2369 3.8081 1.1103 3.8081 1.1103
C3 2.5294 1.5248 1.3431 2.5392 2.8725 3.9666 3.5296 2.1154 1.0947 3.2512 2.1663 3.2512 2.1663
C4 1.5248 2.5294 1.3431 2.8725 2.5392 3.5296 3.9666 1.0947 2.1154 2.1663 3.2512 2.1663 3.2512
C5 2.5294 1.5248 2.5392 2.8725 1.3431 2.1154 1.0947 3.9666 3.5296 3.2512 2.1663 3.2512 2.1663
C6 1.5248 2.5294 2.8725 2.5392 1.3431 1.0947 2.1154 3.5296 3.9666 2.1663 3.2512 2.1663 3.2512
H7 2.2369 3.5214 3.9666 3.5296 2.1154 1.0947 2.4393 4.4344 5.0610 2.5758 4.1605 2.5758 4.1605
H8 3.5214 2.2369 3.5296 3.9666 1.0947 2.1154 2.4393 5.0610 4.4344 4.1605 2.5758 4.1605 2.5758
H9 2.2369 3.5214 2.1154 1.0947 3.9666 3.5296 4.4344 5.0610 2.4393 2.5758 4.1605 2.5758 4.1605
H10 3.5214 2.2369 1.0947 2.1154 3.5296 3.9666 5.0610 4.4344 2.4393 4.1605 2.5758 4.1605 2.5758
H11 1.1103 3.8081 3.2512 2.1663 3.2512 2.1663 2.5758 4.1605 2.5758 4.1605 4.3760 1.7679 4.7196
H12 3.8081 1.1103 2.1663 3.2512 2.1663 3.2512 4.1605 2.5758 4.1605 2.5758 4.3760 4.7196 1.7679
H13 1.1103 3.8081 3.2512 2.1663 3.2512 2.1663 2.5758 4.1605 2.5758 4.1605 1.7679 4.7196 4.3760
H14 3.8081 1.1103 2.1663 3.2512 2.1663 3.2512 4.1605 2.5758 4.1605 2.5758 4.7196 1.7679 4.3760
Maximum atom distance is 5.0610Å 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 123.632 C1 C6 C5 123.632
C2 C3 C4 123.632 C2 C5 C6 123.632
C3 C2 C5 112.736 C4 C1 C6 112.736
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.322 C1 C6 H7 116.322
C2 C3 H10 116.322 C2 C5 H8 116.322
C3 C2 H12 109.582 C3 C2 H14 109.582
C3 C4 H9 120.046 C4 C1 H11 109.582
C4 C1 H13 109.582 C4 C3 H10 120.046
C5 C2 H12 109.582 C5 C2 H14 109.582
C5 C6 H7 120.046 C6 C1 H11 109.582
C6 C1 H13 109.582 C6 C5 H8 120.046
H11 C1 H13 105.525 H12 C2 H14 105.525

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