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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/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4945 0.0000 0.0000   1.4945 0.0000 0.0000
C2 -1.4945 0.0000 0.0000   -1.4945 0.0000 0.0000
C3 -0.6668 1.2464 0.0000   -0.6668 1.2464 0.0000
C4 0.6668 1.2464 0.0000   0.6668 1.2464 0.0000
C5 -0.6668 -1.2464 0.0000   -0.6668 -1.2464 0.0000
C6 0.6668 -1.2464 0.0000   0.6668 -1.2464 0.0000
H7 1.2030 -2.1989 0.0000   1.2030 -2.1989 0.0000
H8 -1.2030 -2.1989 0.0000   -1.2030 -2.1989 0.0000
H9 1.2030 2.1989 0.0000   1.2030 2.1989 0.0000
H10 -1.2030 2.1989 0.0000   -1.2030 2.1989 0.0000
H11 2.1744 0.0000 0.8720   2.1744 0.0000 0.8720
H12 -2.1744 0.0000 0.8720   -2.1744 0.0000 0.8720
H13 2.1744 0.0000 -0.8720   2.1744 0.0000 -0.8720
H14 -2.1744 0.0000 -0.8720   -2.1744 0.0000 -0.8720
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 2.9890 2.4949 1.4962 2.4949 1.4962 2.2181 3.4802 2.2181 3.4802 1.1058 3.7711 1.1058 3.7711
C2 2.9890 1.4962 2.4949 1.4962 2.4949 3.4802 2.2181 3.4802 2.2181 3.7711 1.1058 3.7711 1.1058
C3 2.4949 1.4962 1.3336 2.4928 2.8271 3.9200 3.4868 2.0984 1.0931 3.2228 2.1417 3.2228 2.1417
C4 1.4962 2.4949 1.3336 2.8271 2.4928 3.4868 3.9200 1.0931 2.0984 2.1417 3.2228 2.1417 3.2228
C5 2.4949 1.4962 2.4928 2.8271 1.3336 2.0984 1.0931 3.9200 3.4868 3.2228 2.1417 3.2228 2.1417
C6 1.4962 2.4949 2.8271 2.4928 1.3336 1.0931 2.0984 3.4868 3.9200 2.1417 3.2228 2.1417 3.2228
H7 2.2181 3.4802 3.9200 3.4868 2.0984 1.0931 2.4061 4.3978 5.0129 2.5572 4.1234 2.5572 4.1234
H8 3.4802 2.2181 3.4868 3.9200 1.0931 2.0984 2.4061 5.0129 4.3978 4.1234 2.5572 4.1234 2.5572
H9 2.2181 3.4802 2.0984 1.0931 3.9200 3.4868 4.3978 5.0129 2.4061 2.5572 4.1234 2.5572 4.1234
H10 3.4802 2.2181 1.0931 2.0984 3.4868 3.9200 5.0129 4.3978 2.4061 4.1234 2.5572 4.1234 2.5572
H11 1.1058 3.7711 3.2228 2.1417 3.2228 2.1417 2.5572 4.1234 2.5572 4.1234 4.3488 1.7440 4.6855
H12 3.7711 1.1058 2.1417 3.2228 2.1417 3.2228 4.1234 2.5572 4.1234 2.5572 4.3488 4.6855 1.7440
H13 1.1058 3.7711 3.2228 2.1417 3.2228 2.1417 2.5572 4.1234 2.5572 4.1234 1.7440 4.6855 4.3488
H14 3.7711 1.1058 2.1417 3.2228 2.1417 3.2228 4.1234 2.5572 4.1234 2.5572 4.6855 1.7440 4.3488
Maximum atom distance is 5.0129Å 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 123.587 C1 C6 C5 123.587
C2 C3 C4 123.587 C2 C5 C6 123.587
C3 C2 C5 112.827 C4 C1 C6 112.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 117.033 C1 C6 H7 117.033
C2 C3 H10 117.033 C2 C5 H8 117.033
C3 C2 H12 109.887 C3 C2 H14 109.887
C3 C4 H9 119.380 C4 C1 H11 109.887
C4 C1 H13 109.887 C4 C3 H10 119.380
C5 C2 H12 109.887 C5 C2 H14 109.887
C5 C6 H7 119.380 C6 C1 H11 109.887
C6 C1 H13 109.887 C6 C5 H8 119.380
H11 C1 H13 104.110 H12 C2 H14 104.110

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