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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

B1B95/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5003 0.0000 0.0000   1.5003 0.0000 0.0000
C2 -1.5003 0.0000 0.0000   -1.5003 0.0000 0.0000
C3 -0.6678 1.2506 0.0000   -0.6678 1.2506 0.0000
C4 0.6678 1.2506 0.0000   0.6678 1.2506 0.0000
C5 -0.6678 -1.2506 0.0000   -0.6678 -1.2506 0.0000
C6 0.6678 -1.2506 0.0000   0.6678 -1.2506 0.0000
H7 1.2070 -2.1946 0.0000   1.2070 -2.1946 0.0000
H8 -1.2070 -2.1946 0.0000   -1.2070 -2.1946 0.0000
H9 1.2070 2.1946 0.0000   1.2070 2.1946 0.0000
H10 -1.2070 2.1946 0.0000   -1.2070 2.1946 0.0000
H11 2.1729 0.0000 0.8718   2.1729 0.0000 0.8718
H12 -2.1729 0.0000 0.8718   -2.1729 0.0000 0.8718
H13 2.1729 0.0000 -0.8718   2.1729 0.0000 -0.8718
H14 -2.1729 0.0000 -0.8718   -2.1729 0.0000 -0.8718
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0006 2.5030 1.5024 2.5030 1.5024 2.2141 3.4851 2.2141 3.4851 1.1011 3.7753 1.1011 3.7753
C2 3.0006 1.5024 2.5030 1.5024 2.5030 3.4851 2.2141 3.4851 2.2141 3.7753 1.1011 3.7753 1.1011
C3 2.5030 1.5024 1.3357 2.5013 2.8355 3.9223 3.4872 2.0991 1.0871 3.2240 2.1423 3.2240 2.1423
C4 1.5024 2.5030 1.3357 2.8355 2.5013 3.4872 3.9223 1.0871 2.0991 2.1423 3.2240 2.1423 3.2240
C5 2.5030 1.5024 2.5013 2.8355 1.3357 2.0991 1.0871 3.9223 3.4872 3.2240 2.1423 3.2240 2.1423
C6 1.5024 2.5030 2.8355 2.5013 1.3357 1.0871 2.0991 3.4872 3.9223 2.1423 3.2240 2.1423 3.2240
H7 2.2141 3.4851 3.9223 3.4872 2.0991 1.0871 2.4140 4.3892 5.0092 2.5513 4.1231 2.5513 4.1231
H8 3.4851 2.2141 3.4872 3.9223 1.0871 2.0991 2.4140 5.0092 4.3892 4.1231 2.5513 4.1231 2.5513
H9 2.2141 3.4851 2.0991 1.0871 3.9223 3.4872 4.3892 5.0092 2.4140 2.5513 4.1231 2.5513 4.1231
H10 3.4851 2.2141 1.0871 2.0991 3.4872 3.9223 5.0092 4.3892 2.4140 4.1231 2.5513 4.1231 2.5513
H11 1.1011 3.7753 3.2240 2.1423 3.2240 2.1423 2.5513 4.1231 2.5513 4.1231 4.3459 1.7436 4.6826
H12 3.7753 1.1011 2.1423 3.2240 2.1423 3.2240 4.1231 2.5513 4.1231 2.5513 4.3459 4.6826 1.7436
H13 1.1011 3.7753 3.2240 2.1423 3.2240 2.1423 2.5513 4.1231 2.5513 4.1231 1.7436 4.6826 4.3459
H14 3.7753 1.1011 2.1423 3.2240 2.1423 3.2240 4.1231 2.5513 4.1231 2.5513 4.6826 1.7436 4.3459
Maximum atom distance is 5.0092Å 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 123.649 C1 C6 C5 123.649
C2 C3 C4 123.649 C2 C5 C6 123.649
C3 C2 C5 112.702 C4 C1 C6 112.702
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.616 C1 C6 H7 116.616
C2 C3 H10 116.616 C2 C5 H8 116.616
C3 C2 H12 109.785 C3 C2 H14 109.785
C3 C4 H9 119.735 C4 C1 H11 109.785
C4 C1 H13 109.785 C4 C3 H10 119.735
C5 C2 H12 109.785 C5 C2 H14 109.785
C5 C6 H7 119.735 C6 C1 H11 109.785
C6 C1 H13 109.785 C6 C5 H8 119.735
H11 C1 H13 104.695 H12 C2 H14 104.695

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