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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

B3PW91/6-311G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4949 0.0000 0.0000   1.4949 0.0000 0.0000
C2 -1.4949 0.0000 0.0000   -1.4949 0.0000 0.0000
C3 -0.6652 1.2497 0.0000   -0.6652 1.2497 0.0000
C4 0.6652 1.2497 0.0000   0.6652 1.2497 0.0000
C5 -0.6652 -1.2497 0.0000   -0.6652 -1.2497 0.0000
C6 0.6652 -1.2497 0.0000   0.6652 -1.2497 0.0000
H7 1.2021 -2.1969 0.0000   1.2021 -2.1969 0.0000
H8 -1.2021 -2.1969 0.0000   -1.2021 -2.1969 0.0000
H9 1.2021 2.1969 0.0000   1.2021 2.1969 0.0000
H10 -1.2021 2.1969 0.0000   -1.2021 2.1969 0.0000
H11 2.1702 0.0000 0.8695   2.1702 0.0000 0.8695
H12 -2.1702 0.0000 0.8695   -2.1702 0.0000 0.8695
H13 2.1702 0.0000 -0.8695   2.1702 0.0000 -0.8695
H14 -2.1702 0.0000 -0.8695   -2.1702 0.0000 -0.8695
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 2.9897 2.4955 1.5000 2.4955 1.5000 2.2163 3.4785 2.2163 3.4785 1.1010 3.7668 1.1010 3.7668
C2 2.9897 1.5000 2.4955 1.5000 2.4955 3.4785 2.2163 3.4785 2.2163 3.7668 1.1010 3.7668 1.1010
C3 2.4955 1.5000 1.3304 2.4994 2.8314 3.9199 3.4881 2.0938 1.0888 3.2183 2.1408 3.2183 2.1408
C4 1.5000 2.4955 1.3304 2.8314 2.4994 3.4881 3.9199 1.0888 2.0938 2.1408 3.2183 2.1408 3.2183
C5 2.4955 1.5000 2.4994 2.8314 1.3304 2.0938 1.0888 3.9199 3.4881 3.2183 2.1408 3.2183 2.1408
C6 1.5000 2.4955 2.8314 2.4994 1.3304 1.0888 2.0938 3.4881 3.9199 2.1408 3.2183 2.1408 3.2183
H7 2.2163 3.4785 3.9199 3.4881 2.0938 1.0888 2.4042 4.3938 5.0085 2.5533 4.1176 2.5533 4.1176
H8 3.4785 2.2163 3.4881 3.9199 1.0888 2.0938 2.4042 5.0085 4.3938 4.1176 2.5533 4.1176 2.5533
H9 2.2163 3.4785 2.0938 1.0888 3.9199 3.4881 4.3938 5.0085 2.4042 2.5533 4.1176 2.5533 4.1176
H10 3.4785 2.2163 1.0888 2.0938 3.4881 3.9199 5.0085 4.3938 2.4042 4.1176 2.5533 4.1176 2.5533
H11 1.1010 3.7668 3.2183 2.1408 3.2183 2.1408 2.5533 4.1176 2.5533 4.1176 4.3404 1.7390 4.6759
H12 3.7668 1.1010 2.1408 3.2183 2.1408 3.2183 4.1176 2.5533 4.1176 2.5533 4.3404 4.6759 1.7390
H13 1.1010 3.7668 3.2183 2.1408 3.2183 2.1408 2.5533 4.1176 2.5533 4.1176 1.7390 4.6759 4.3404
H14 3.7668 1.1010 2.1408 3.2183 2.1408 3.2183 4.1176 2.5533 4.1176 2.5533 4.6759 1.7390 4.3404
Maximum atom distance is 5.0085Å 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 123.581 C1 C6 C5 123.581
C2 C3 C4 123.581 C2 C5 C6 123.581
C3 C2 C5 112.839 C4 C1 C6 112.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.872 C1 C6 H7 116.872
C2 C3 H10 116.872 C2 C5 H8 116.872
C3 C2 H12 109.833 C3 C2 H14 109.833
C3 C4 H9 119.547 C4 C1 H11 109.833
C4 C1 H13 109.833 C4 C3 H10 119.547
C5 C2 H12 109.833 C5 C2 H14 109.833
C5 C6 H7 119.547 C6 C1 H11 109.833
C6 C1 H13 109.833 C6 C5 H8 119.547
H11 C1 H13 104.326 H12 C2 H14 104.326

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