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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

B3LYPultrafine/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5020 0.0000 0.0000   1.5020 0.0000 0.0000
C2 -1.5020 0.0000 0.0000   -1.5020 0.0000 0.0000
C3 -0.6688 1.2561 0.0000   -0.6688 1.2561 0.0000
C4 0.6688 1.2561 0.0000   0.6688 1.2561 0.0000
C5 -0.6688 -1.2561 0.0000   -0.6688 -1.2561 0.0000
C6 0.6688 -1.2561 0.0000   0.6688 -1.2561 0.0000
H7 1.2058 -2.2031 0.0000   1.2058 -2.2031 0.0000
H8 -1.2058 -2.2031 0.0000   -1.2058 -2.2031 0.0000
H9 1.2058 2.2031 0.0000   1.2058 2.2031 0.0000
H10 -1.2058 2.2031 0.0000   -1.2058 2.2031 0.0000
H11 2.1769 0.0000 0.8712   2.1769 0.0000 0.8712
H12 -2.1769 0.0000 0.8712   -2.1769 0.0000 0.8712
H13 2.1769 0.0000 -0.8712   2.1769 0.0000 -0.8712
H14 -2.1769 0.0000 -0.8712   -2.1769 0.0000 -0.8712
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0041 2.5081 1.5074 2.5081 1.5074 2.2229 3.4909 2.2229 3.4909 1.1020 3.7807 1.1020 3.7807
C2 3.0041 1.5074 2.5081 1.5074 2.5081 3.4909 2.2229 3.4909 2.2229 3.7807 1.1020 3.7807 1.1020
C3 2.5081 1.5074 1.3376 2.5123 2.8461 3.9345 3.5007 2.1002 1.0887 3.2303 2.1474 3.2303 2.1474
C4 1.5074 2.5081 1.3376 2.8461 2.5123 3.5007 3.9345 1.0887 2.1002 2.1474 3.2303 2.1474 3.2303
C5 2.5081 1.5074 2.5123 2.8461 1.3376 2.1002 1.0887 3.9345 3.5007 3.2303 2.1474 3.2303 2.1474
C6 1.5074 2.5081 2.8461 2.5123 1.3376 1.0887 2.1002 3.5007 3.9345 2.1474 3.2303 2.1474 3.2303
H7 2.2229 3.4909 3.9345 3.5007 2.1002 1.0887 2.4116 4.4062 5.0230 2.5604 4.1298 2.5604 4.1298
H8 3.4909 2.2229 3.5007 3.9345 1.0887 2.1002 2.4116 5.0230 4.4062 4.1298 2.5604 4.1298 2.5604
H9 2.2229 3.4909 2.1002 1.0887 3.9345 3.5007 4.4062 5.0230 2.4116 2.5604 4.1298 2.5604 4.1298
H10 3.4909 2.2229 1.0887 2.1002 3.5007 3.9345 5.0230 4.4062 2.4116 4.1298 2.5604 4.1298 2.5604
H11 1.1020 3.7807 3.2303 2.1474 3.2303 2.1474 2.5604 4.1298 2.5604 4.1298 4.3539 1.7423 4.6896
H12 3.7807 1.1020 2.1474 3.2303 2.1474 3.2303 4.1298 2.5604 4.1298 2.5604 4.3539 4.6896 1.7423
H13 1.1020 3.7807 3.2303 2.1474 3.2303 2.1474 2.5604 4.1298 2.5604 4.1298 1.7423 4.6896 4.3539
H14 3.7807 1.1020 2.1474 3.2303 2.1474 3.2303 4.1298 2.5604 4.1298 2.5604 4.6896 1.7423 4.3539
Maximum atom distance is 5.0230Å 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 123.558 C1 C6 C5 123.558
C2 C3 C4 123.558 C2 C5 C6 123.558
C3 C2 C5 112.884 C4 C1 C6 112.884
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.886 C1 C6 H7 116.886
C2 C3 H10 116.886 C2 C5 H8 116.886
C3 C2 H12 109.788 C3 C2 H14 109.788
C3 C4 H9 119.556 C4 C1 H11 109.788
C4 C1 H13 109.788 C4 C3 H10 119.556
C5 C2 H12 109.788 C5 C2 H14 109.788
C5 C6 H7 119.556 C6 C1 H11 109.788
C6 C1 H13 109.788 C6 C5 H8 119.556
H11 C1 H13 104.468 H12 C2 H14 104.468

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