return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

QCISD/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5228 0.0000 0.0000   1.5228 0.0000 0.0000
C2 -1.5228 0.0000 0.0000   -1.5228 0.0000 0.0000
C3 -0.6721 1.2708 0.0000   -0.6721 1.2708 0.0000
C4 0.6721 1.2708 0.0000   0.6721 1.2708 0.0000
C5 -0.6721 -1.2708 0.0000   -0.6721 -1.2708 0.0000
C6 0.6721 -1.2708 0.0000   0.6721 -1.2708 0.0000
H7 1.2171 -2.2173 0.0000   1.2171 -2.2173 0.0000
H8 -1.2171 -2.2173 0.0000   -1.2171 -2.2173 0.0000
H9 1.2171 2.2173 0.0000   1.2171 2.2173 0.0000
H10 -1.2171 2.2173 0.0000   -1.2171 2.2173 0.0000
H11 2.1845 0.0000 0.8845   2.1845 0.0000 0.8845
H12 -2.1845 0.0000 0.8845   -2.1845 0.0000 0.8845
H13 2.1845 0.0000 -0.8845   2.1845 0.0000 -0.8845
H14 -2.1845 0.0000 -0.8845   -2.1845 0.0000 -0.8845
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0455 2.5362 1.5293 2.5362 1.5293 2.2382 3.5247 2.2382 3.5247 1.1046 3.8113 1.1046 3.8113
C2 3.0455 1.5293 2.5362 1.5293 2.5362 3.5247 2.2382 3.5247 2.2382 3.8113 1.1046 3.8113 1.1046
C3 2.5362 1.5293 1.3441 2.5416 2.8752 3.9668 3.5304 2.1130 1.0922 3.2492 2.1644 3.2492 2.1644
C4 1.5293 2.5362 1.3441 2.8752 2.5416 3.5304 3.9668 1.0922 2.1130 2.1644 3.2492 2.1644 3.2492
C5 2.5362 1.5293 2.5416 2.8752 1.3441 2.1130 1.0922 3.9668 3.5304 3.2492 2.1644 3.2492 2.1644
C6 1.5293 2.5362 2.8752 2.5416 1.3441 1.0922 2.1130 3.5304 3.9668 2.1644 3.2492 2.1644 3.2492
H7 2.2382 3.5247 3.9668 3.5304 2.1130 1.0922 2.4342 4.4346 5.0587 2.5757 4.1556 2.5757 4.1556
H8 3.5247 2.2382 3.5304 3.9668 1.0922 2.1130 2.4342 5.0587 4.4346 4.1556 2.5757 4.1556 2.5757
H9 2.2382 3.5247 2.1130 1.0922 3.9668 3.5304 4.4346 5.0587 2.4342 2.5757 4.1556 2.5757 4.1556
H10 3.5247 2.2382 1.0922 2.1130 3.5304 3.9668 5.0587 4.4346 2.4342 4.1556 2.5757 4.1556 2.5757
H11 1.1046 3.8113 3.2492 2.1644 3.2492 2.1644 2.5757 4.1556 2.5757 4.1556 4.3689 1.7690 4.7135
H12 3.8113 1.1046 2.1644 3.2492 2.1644 3.2492 4.1556 2.5757 4.1556 2.5757 4.3689 4.7135 1.7690
H13 1.1046 3.8113 3.2492 2.1644 3.2492 2.1644 2.5757 4.1556 2.5757 4.1556 1.7690 4.7135 4.3689
H14 3.8113 1.1046 2.1644 3.2492 2.1644 3.2492 4.1556 2.5757 4.1556 2.5757 4.7135 1.7690 4.3689
Maximum atom distance is 5.0587Å 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 123.799 C1 C6 C5 123.799
C2 C3 C4 123.799 C2 C5 C6 123.799
C3 C2 C5 112.403 C4 C1 C6 112.403
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.264 C1 C6 H7 116.264
C2 C3 H10 116.264 C2 C5 H8 116.264
C3 C2 H12 109.465 C3 C2 H14 109.465
C3 C4 H9 119.937 C4 C1 H11 109.465
C4 C1 H13 109.465 C4 C3 H10 119.937
C5 C2 H12 109.465 C5 C2 H14 109.465
C5 C6 H7 119.937 C6 C1 H11 109.465
C6 C1 H13 109.465 C6 C5 H8 119.937
H11 C1 H13 106.398 H12 C2 H14 106.398

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