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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

MP3=FULL/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5042 0.0000 0.0000   1.5042 0.0000 0.0000
C2 -1.5042 0.0000 0.0000   -1.5042 0.0000 0.0000
C3 -0.6692 1.2535 0.0000   -0.6692 1.2535 0.0000
C4 0.6692 1.2535 0.0000   0.6692 1.2535 0.0000
C5 -0.6692 -1.2535 0.0000   -0.6692 -1.2535 0.0000
C6 0.6692 -1.2535 0.0000   0.6692 -1.2535 0.0000
H7 1.2050 -2.1944 0.0000   1.2050 -2.1944 0.0000
H8 -1.2050 -2.1944 0.0000   -1.2050 -2.1944 0.0000
H9 1.2050 2.1944 0.0000   1.2050 2.1944 0.0000
H10 -1.2050 2.1944 0.0000   -1.2050 2.1944 0.0000
H11 2.1676 0.0000 0.8696   2.1676 0.0000 0.8696
H12 -2.1676 0.0000 0.8696   -2.1676 0.0000 0.8696
H13 2.1676 0.0000 -0.8696   2.1676 0.0000 -0.8696
H14 -2.1676 0.0000 -0.8696   -2.1676 0.0000 -0.8696
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0084 2.5090 1.5061 2.5090 1.5061 2.2147 3.4864 2.2147 3.4864 1.0938 3.7734 1.0938 3.7734
C2 3.0084 1.5061 2.5090 1.5061 2.5090 3.4864 2.2147 3.4864 2.2147 3.7734 1.0938 3.7734 1.0938
C3 2.5090 1.5061 1.3384 2.5069 2.8418 3.9243 3.4892 2.0971 1.0827 3.2210 2.1384 3.2210 2.1384
C4 1.5061 2.5090 1.3384 2.8418 2.5069 3.4892 3.9243 1.0827 2.0971 2.1384 3.2210 2.1384 3.2210
C5 2.5090 1.5061 2.5069 2.8418 1.3384 2.0971 1.0827 3.9243 3.4892 3.2210 2.1384 3.2210 2.1384
C6 1.5061 2.5090 2.8418 2.5069 1.3384 1.0827 2.0971 3.4892 3.9243 2.1384 3.2210 2.1384 3.2210
H7 2.2147 3.4864 3.9243 3.4892 2.0971 1.0827 2.4099 4.3887 5.0069 2.5492 4.1165 2.5492 4.1165
H8 3.4864 2.2147 3.4892 3.9243 1.0827 2.0971 2.4099 5.0069 4.3887 4.1165 2.5492 4.1165 2.5492
H9 2.2147 3.4864 2.0971 1.0827 3.9243 3.4892 4.3887 5.0069 2.4099 2.5492 4.1165 2.5492 4.1165
H10 3.4864 2.2147 1.0827 2.0971 3.4892 3.9243 5.0069 4.3887 2.4099 4.1165 2.5492 4.1165 2.5492
H11 1.0938 3.7734 3.2210 2.1384 3.2210 2.1384 2.5492 4.1165 2.5492 4.1165 4.3353 1.7393 4.6711
H12 3.7734 1.0938 2.1384 3.2210 2.1384 3.2210 4.1165 2.5492 4.1165 2.5492 4.3353 4.6711 1.7393
H13 1.0938 3.7734 3.2210 2.1384 3.2210 2.1384 2.5492 4.1165 2.5492 4.1165 1.7393 4.6711 4.3353
H14 3.7734 1.0938 2.1384 3.2210 2.1384 3.2210 4.1165 2.5492 4.1165 2.5492 4.6711 1.7393 4.3353
Maximum atom distance is 5.0069Å 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 123.670 C1 C6 C5 123.670
C2 C3 C4 123.670 C2 C5 C6 123.670
C3 C2 C5 112.659 C4 C1 C6 112.659
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.672 C1 C6 H7 116.672
C2 C3 H10 116.672 C2 C5 H8 116.672
C3 C2 H12 109.650 C3 C2 H14 109.650
C3 C4 H9 119.658 C4 C1 H11 109.650
C4 C1 H13 109.650 C4 C3 H10 119.658
C5 C2 H12 109.650 C5 C2 H14 109.650
C5 C6 H7 119.658 C6 C1 H11 109.650
C6 C1 H13 109.650 C6 C5 H8 119.658
H11 C1 H13 105.322 H12 C2 H14 105.322

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