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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

TPSSh/6-31G(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5001 0.0000 0.0000   1.5001 0.0000 0.0000
C2 -1.5001 0.0000 0.0000   -1.5001 0.0000 0.0000
C3 -0.6666 1.2522 0.0000   -0.6666 1.2522 0.0000
C4 0.6666 1.2522 0.0000   0.6666 1.2522 0.0000
C5 -0.6666 -1.2522 0.0000   -0.6666 -1.2522 0.0000
C6 0.6666 -1.2522 0.0000   0.6666 -1.2522 0.0000
H7 1.2067 -2.1966 0.0000   1.2067 -2.1966 0.0000
H8 -1.2067 -2.1966 0.0000   -1.2067 -2.1966 0.0000
H9 1.2067 2.1966 0.0000   1.2067 2.1966 0.0000
H10 -1.2067 2.1966 0.0000   -1.2067 2.1966 0.0000
H11 2.1763 0.0000 0.8702   2.1763 0.0000 0.8702
H12 -2.1763 0.0000 0.8702   -2.1763 0.0000 0.8702
H13 2.1763 0.0000 -0.8702   2.1763 0.0000 -0.8702
H14 -2.1763 0.0000 -0.8702   -2.1763 0.0000 -0.8702
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 3.0003 2.5026 1.5043 2.5026 1.5043 2.2161 3.4860 2.2161 3.4860 1.1020 3.7781 1.1020 3.7781
C2 3.0003 1.5043 2.5026 1.5043 2.5026 3.4860 2.2161 3.4860 2.2161 3.7781 1.1020 3.7781 1.1020
C3 2.5026 1.5043 1.3332 2.5044 2.8372 3.9247 3.4908 2.0979 1.0879 3.2261 2.1458 3.2261 2.1458
C4 1.5043 2.5026 1.3332 2.8372 2.5044 3.4908 3.9247 1.0879 2.0979 2.1458 3.2261 2.1458 3.2261
C5 2.5026 1.5043 2.5044 2.8372 1.3332 2.0979 1.0879 3.9247 3.4908 3.2261 2.1458 3.2261 2.1458
C6 1.5043 2.5026 2.8372 2.5044 1.3332 1.0879 2.0979 3.4908 3.9247 2.1458 3.2261 2.1458 3.2261
H7 2.2161 3.4860 3.9247 3.4908 2.0979 1.0879 2.4134 4.3932 5.0124 2.5539 4.1264 2.5539 4.1264
H8 3.4860 2.2161 3.4908 3.9247 1.0879 2.0979 2.4134 5.0124 4.3932 4.1264 2.5539 4.1264 2.5539
H9 2.2161 3.4860 2.0979 1.0879 3.9247 3.4908 4.3932 5.0124 2.4134 2.5539 4.1264 2.5539 4.1264
H10 3.4860 2.2161 1.0879 2.0979 3.4908 3.9247 5.0124 4.3932 2.4134 4.1264 2.5539 4.1264 2.5539
H11 1.1020 3.7781 3.2261 2.1458 3.2261 2.1458 2.5539 4.1264 2.5539 4.1264 4.3527 1.7404 4.6877
H12 3.7781 1.1020 2.1458 3.2261 2.1458 3.2261 4.1264 2.5539 4.1264 2.5539 4.3527 4.6877 1.7404
H13 1.1020 3.7781 3.2261 2.1458 3.2261 2.1458 2.5539 4.1264 2.5539 4.1264 1.7404 4.6877 4.3527
H14 3.7781 1.1020 2.1458 3.2261 2.1458 3.2261 4.1264 2.5539 4.1264 2.5539 4.6877 1.7404 4.3527
Maximum atom distance is 5.0124Å 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 123.650 C1 C6 C5 123.650
C2 C3 C4 123.650 C2 C5 C6 123.650
C3 C2 C5 112.701 C4 C1 C6 112.701
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.584 C1 C6 H7 116.584
C2 C3 H10 116.584 C2 C5 H8 116.584
C3 C2 H12 109.876 C3 C2 H14 109.876
C3 C4 H9 119.766 C4 C1 H11 109.876
C4 C1 H13 109.876 C4 C3 H10 119.766
C5 C2 H12 109.876 C5 C2 H14 109.876
C5 C6 H7 119.766 C6 C1 H11 109.876
C6 C1 H13 109.876 C6 C5 H8 119.766
H11 C1 H13 104.304 H12 C2 H14 104.304

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