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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

HF/daug-cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4903 0.0000 0.0000   1.4903 0.0000 0.0000
C2 -1.4903 0.0000 0.0000   -1.4903 0.0000 0.0000
C3 -0.6580 1.2492 0.0000   -0.6580 1.2492 0.0000
C4 0.6580 1.2492 0.0000   0.6580 1.2492 0.0000
C5 -0.6580 -1.2492 0.0000   -0.6580 -1.2492 0.0000
C6 0.6580 -1.2492 0.0000   0.6580 -1.2492 0.0000
H7 1.1876 -2.1850 0.0000   1.1876 -2.1850 0.0000
H8 -1.1876 -2.1850 0.0000   -1.1876 -2.1850 0.0000
H9 1.1876 2.1850 0.0000   1.1876 2.1850 0.0000
H10 -1.1876 2.1850 0.0000   -1.1876 2.1850 0.0000
H11 2.1516 0.0000 0.8638   2.1516 0.0000 0.8638
H12 -2.1516 0.0000 0.8638   -2.1516 0.0000 0.8638
H13 2.1516 0.0000 -0.8638   2.1516 0.0000 -0.8638
H14 -2.1516 0.0000 -0.8638   -2.1516 0.0000 -0.8638
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 2.9806 2.4851 1.5011 2.4851 1.5011 2.2058 3.4562 2.2058 3.4562 1.0879 3.7430 1.0879 3.7430
C2 2.9806 1.5011 2.4851 1.5011 2.4851 3.4562 2.2058 3.4562 2.2058 3.7430 1.0879 3.7430 1.0879
C3 2.4851 1.5011 1.3160 2.4983 2.8237 3.8987 3.4747 2.0693 1.0753 3.1938 2.1302 3.1938 2.1302
C4 1.5011 2.4851 1.3160 2.8237 2.4983 3.4747 3.8987 1.0753 2.0693 2.1302 3.1938 2.1302 3.1938
C5 2.4851 1.5011 2.4983 2.8237 1.3160 2.0693 1.0753 3.8987 3.4747 3.1938 2.1302 3.1938 2.1302
C6 1.5011 2.4851 2.8237 2.4983 1.3160 1.0753 2.0693 3.4747 3.8987 2.1302 3.1938 2.1302 3.1938
H7 2.2058 3.4562 3.8987 3.4747 2.0693 1.0753 2.3752 4.3700 4.9738 2.5396 4.0830 2.5396 4.0830
H8 3.4562 2.2058 3.4747 3.8987 1.0753 2.0693 2.3752 4.9738 4.3700 4.0830 2.5396 4.0830 2.5396
H9 2.2058 3.4562 2.0693 1.0753 3.8987 3.4747 4.3700 4.9738 2.3752 2.5396 4.0830 2.5396 4.0830
H10 3.4562 2.2058 1.0753 2.0693 3.4747 3.8987 4.9738 4.3700 2.3752 4.0830 2.5396 4.0830 2.5396
H11 1.0879 3.7430 3.1938 2.1302 3.1938 2.1302 2.5396 4.0830 2.5396 4.0830 4.3033 1.7277 4.6371
H12 3.7430 1.0879 2.1302 3.1938 2.1302 3.1938 4.0830 2.5396 4.0830 2.5396 4.3033 4.6371 1.7277
H13 1.0879 3.7430 3.1938 2.1302 3.1938 2.1302 2.5396 4.0830 2.5396 4.0830 1.7277 4.6371 4.3033
H14 3.7430 1.0879 2.1302 3.1938 2.1302 3.1938 4.0830 2.5396 4.0830 2.5396 4.6371 1.7277 4.3033
Maximum atom distance is 4.9738Å 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 123.676 C1 C6 C5 123.676
C2 C3 C4 123.676 C2 C5 C6 123.676
C3 C2 C5 112.649 C4 C1 C6 112.649
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 116.816 C1 C6 H7 116.816
C2 C3 H10 116.816 C2 C5 H8 116.816
C3 C2 H12 109.698 C3 C2 H14 109.698
C3 C4 H9 119.509 C4 C1 H11 109.698
C4 C1 H13 109.698 C4 C3 H10 119.509
C5 C2 H12 109.698 C5 C2 H14 109.698
C5 C6 H7 119.509 C6 C1 H11 109.698
C6 C1 H13 109.698 C6 C5 H8 119.509
H11 C1 H13 105.126 H12 C2 H14 105.126

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