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

HSEh1PBE/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5031 0.0000 0.0000   1.5031 0.0000 0.0000
C2 -1.5031 0.0000 0.0000   -1.5031 0.0000 0.0000
C3 -0.6661 1.2533 0.0000   -0.6661 1.2533 0.0000
C4 0.6661 1.2533 0.0000   0.6661 1.2533 0.0000
C5 -0.6661 -1.2533 0.0000   -0.6661 -1.2533 0.0000
C6 0.6661 -1.2533 0.0000   0.6661 -1.2533 0.0000
H7 1.2093 -2.1959 0.0000   1.2093 -2.1959 0.0000
H8 -1.2093 -2.1959 0.0000   -1.2093 -2.1959 0.0000
H9 1.2093 2.1959 0.0000   1.2093 2.1959 0.0000
H10 -1.2093 2.1959 0.0000   -1.2093 2.1959 0.0000
H11 2.1680 0.0000 0.8794   2.1680 0.0000 0.8794
H12 -2.1680 0.0000 0.8794   -2.1680 0.0000 0.8794
H13 2.1680 0.0000 -0.8794   2.1680 0.0000 -0.8794
H14 -2.1680 0.0000 -0.8794   -2.1680 0.0000 -0.8794
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0062 2.5052 1.5071 2.5052 1.5071 2.2155 3.4898 2.2155 3.4898 1.1025 3.7750 1.1025 3.7750
C2 3.0062 1.5071 2.5052 1.5071 2.5052 3.4898 2.2155 3.4898 2.2155 3.7750 1.1025 3.7750 1.1025
C3 2.5052 1.5071 1.3322 2.5065 2.8386 3.9261 3.4917 2.0990 1.0879 3.2212 2.1447 3.2212 2.1447
C4 1.5071 2.5052 1.3322 2.8386 2.5065 3.4917 3.9261 1.0879 2.0990 2.1447 3.2212 2.1447 3.2212
C5 2.5052 1.5071 2.5065 2.8386 1.3322 2.0990 1.0879 3.9261 3.4917 3.2212 2.1447 3.2212 2.1447
C6 1.5071 2.5052 2.8386 2.5065 1.3322 1.0879 2.0990 3.4917 3.9261 2.1447 3.2212 2.1447 3.2212
H7 2.2155 3.4898 3.9261 3.4917 2.0990 1.0879 2.4186 4.3918 5.0137 2.5524 4.1233 2.5524 4.1233
H8 3.4898 2.2155 3.4917 3.9261 1.0879 2.0990 2.4186 5.0137 4.3918 4.1233 2.5524 4.1233 2.5524
H9 2.2155 3.4898 2.0990 1.0879 3.9261 3.4917 4.3918 5.0137 2.4186 2.5524 4.1233 2.5524 4.1233
H10 3.4898 2.2155 1.0879 2.0990 3.4917 3.9261 5.0137 4.3918 2.4186 4.1233 2.5524 4.1233 2.5524
H11 1.1025 3.7750 3.2212 2.1447 3.2212 2.1447 2.5524 4.1233 2.5524 4.1233 4.3360 1.7588 4.6792
H12 3.7750 1.1025 2.1447 3.2212 2.1447 3.2212 4.1233 2.5524 4.1233 2.5524 4.3360 4.6792 1.7588
H13 1.1025 3.7750 3.2212 2.1447 3.2212 2.1447 2.5524 4.1233 2.5524 4.1233 1.7588 4.6792 4.3360
H14 3.7750 1.1025 2.1447 3.2212 2.1447 3.2212 4.1233 2.5524 4.1233 2.5524 4.6792 1.7588 4.3360
Maximum atom distance is 5.0137Å 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 123.736 C1 C6 C5 123.736
C2 C3 C4 123.736 C2 C5 C6 123.736
C3 C2 C5 112.527 C4 C1 C6 112.527
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.312 C1 C6 H7 116.312
C2 C3 H10 116.312 C2 C5 H8 116.312
C3 C2 H12 109.569 C3 C2 H14 109.569
C3 C4 H9 119.951 C4 C1 H11 109.569
C4 C1 H13 109.569 C4 C3 H10 119.951
C5 C2 H12 109.569 C5 C2 H14 109.569
C5 C6 H7 119.951 C6 C1 H11 109.569
C6 C1 H13 109.569 C6 C5 H8 119.951
H11 C1 H13 105.814 H12 C2 H14 105.814

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