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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

mPW1PW91/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4966 0.0000 0.0000   1.4966 0.0000 0.0000
C2 -1.4966 0.0000 0.0000   -1.4966 0.0000 0.0000
C3 -0.6672 1.2496 0.0000   -0.6672 1.2496 0.0000
C4 0.6672 1.2496 0.0000   0.6672 1.2496 0.0000
C5 -0.6672 -1.2496 0.0000   -0.6672 -1.2496 0.0000
C6 0.6672 -1.2496 0.0000   0.6672 -1.2496 0.0000
H7 1.2017 -2.1964 0.0000   1.2017 -2.1964 0.0000
H8 -1.2017 -2.1964 0.0000   -1.2017 -2.1964 0.0000
H9 1.2017 2.1964 0.0000   1.2017 2.1964 0.0000
H10 -1.2017 2.1964 0.0000   -1.2017 2.1964 0.0000
H11 2.1700 0.0000 0.8699   2.1700 0.0000 0.8699
H12 -2.1700 0.0000 0.8699   -2.1700 0.0000 0.8699
H13 2.1700 0.0000 -0.8699   2.1700 0.0000 -0.8699
H14 -2.1700 0.0000 -0.8699   -2.1700 0.0000 -0.8699
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 2.9932 2.4987 1.4998 2.4987 1.4998 2.2161 3.4792 2.2161 3.4792 1.1000 3.7684 1.1000 3.7684
C2 2.9932 1.4998 2.4987 1.4998 2.4987 3.4792 2.2161 3.4792 2.2161 3.7684 1.1000 3.7684 1.1000
C3 2.4987 1.4998 1.3343 2.4991 2.8330 3.9201 3.4872 2.0950 1.0873 3.2198 2.1393 3.2198 2.1393
C4 1.4998 2.4987 1.3343 2.8330 2.4991 3.4872 3.9201 1.0873 2.0950 2.1393 3.2198 2.1393 3.2198
C5 2.4987 1.4998 2.4991 2.8330 1.3343 2.0950 1.0873 3.9201 3.4872 3.2198 2.1393 3.2198 2.1393
C6 1.4998 2.4987 2.8330 2.4991 1.3343 1.0873 2.0950 3.4872 3.9201 2.1393 3.2198 2.1393 3.2198
H7 2.2161 3.4792 3.9201 3.4872 2.0950 1.0873 2.4033 4.3928 5.0073 2.5531 4.1169 2.5531 4.1169
H8 3.4792 2.2161 3.4872 3.9201 1.0873 2.0950 2.4033 5.0073 4.3928 4.1169 2.5531 4.1169 2.5531
H9 2.2161 3.4792 2.0950 1.0873 3.9201 3.4872 4.3928 5.0073 2.4033 2.5531 4.1169 2.5531 4.1169
H10 3.4792 2.2161 1.0873 2.0950 3.4872 3.9201 5.0073 4.3928 2.4033 4.1169 2.5531 4.1169 2.5531
H11 1.1000 3.7684 3.2198 2.1393 3.2198 2.1393 2.5531 4.1169 2.5531 4.1169 4.3400 1.7398 4.6757
H12 3.7684 1.1000 2.1393 3.2198 2.1393 3.2198 4.1169 2.5531 4.1169 2.5531 4.3400 4.6757 1.7398
H13 1.1000 3.7684 3.2198 2.1393 3.2198 2.1393 2.5531 4.1169 2.5531 4.1169 1.7398 4.6757 4.3400
H14 3.7684 1.1000 2.1393 3.2198 2.1393 3.2198 4.1169 2.5531 4.1169 2.5531 4.6757 1.7398 4.3400
Maximum atom distance is 5.0073Å 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 123.576 C1 C6 C5 123.576
C2 C3 C4 123.576 C2 C5 C6 123.576
C3 C2 C5 112.847 C4 C1 C6 112.847
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.979 C1 C6 H7 116.979
C2 C3 H10 116.979 C2 C5 H8 116.979
C3 C2 H12 109.787 C3 C2 H14 109.787
C3 C4 H9 119.445 C4 C1 H11 109.787
C4 C1 H13 109.787 C4 C3 H10 119.445
C5 C2 H12 109.787 C5 C2 H14 109.787
C5 C6 H7 119.445 C6 C1 H11 109.787
C6 C1 H13 109.787 C6 C5 H8 119.445
H11 C1 H13 104.515 H12 C2 H14 104.515

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