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Geometry for C6H6 (Dewar Benzene) 1A1 C2V

1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N

wB97X-D/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7839 0.5245   0.0000 0.7839 0.5245
C2 0.0000 -0.7839 0.5245   0.0000 -0.7839 0.5245
H3 0.0000 1.3519 1.4646   0.0000 1.3519 1.4646
H4 0.0000 -1.3519 1.4646   0.0000 -1.3519 1.4646
C5 -1.3023 0.6700 -0.2655   -1.3023 0.6700 -0.2655
C6 1.3023 0.6700 -0.2655   1.3023 0.6700 -0.2655
C7 1.3023 -0.6700 -0.2655   1.3023 -0.6700 -0.2655
C8 -1.3023 -0.6700 -0.2655   -1.3023 -0.6700 -0.2655
H9 -1.9533 1.4235 -0.7128   -1.9533 1.4235 -0.7128
H10 1.9533 1.4235 -0.7128   1.9533 1.4235 -0.7128
H11 1.9533 -1.4235 -0.7128   1.9533 -1.4235 -0.7128
H12 -1.9533 -1.4235 -0.7128   -1.9533 -1.4235 -0.7128
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5679 1.0983 2.3336 1.5275 1.5275 2.1058 2.1058 2.3991 2.3991 3.1968 3.1968
C2 1.5679 2.3336 1.0983 2.1058 2.1058 1.5275 1.5275 3.1968 3.1968 2.3991 2.3991
H3 1.0983 2.3336 2.7038 2.2703 2.2703 2.9627 2.9627 2.9260 2.9260 4.0323 4.0323
H4 2.3336 1.0983 2.7038 2.9627 2.9627 2.2703 2.2703 4.0323 4.0323 2.9260 2.9260
C5 1.5275 2.1058 2.2703 2.9627 2.6047 2.9292 1.3401 1.0916 3.3715 3.8965 2.2376
C6 1.5275 2.1058 2.2703 2.9627 2.6047 1.3401 2.9292 3.3715 1.0916 2.2376 3.8965
C7 2.1058 1.5275 2.9627 2.2703 2.9292 1.3401 2.6047 3.8965 2.2376 1.0916 3.3715
C8 2.1058 1.5275 2.9627 2.2703 1.3401 2.9292 2.6047 2.2376 3.8965 3.3715 1.0916
H9 2.3991 3.1968 2.9260 4.0323 1.0916 3.3715 3.8965 2.2376 3.9067 4.8340 2.8471
H10 2.3991 3.1968 2.9260 4.0323 3.3715 1.0916 2.2376 3.8965 3.9067 2.8471 4.8340
H11 3.1968 2.3991 4.0323 2.9260 3.8965 2.2376 1.0916 3.3715 4.8340 2.8471 3.9067
H12 3.1968 2.3991 4.0323 2.9260 2.2376 3.8965 3.3715 1.0916 2.8471 4.8340 3.9067
Maximum atom distance is 4.8340Å between atoms H9 and H11.
picture of Dewar Benzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 121.139 C2 C1 C3 121.139
C2 C1 C5 85.724 C2 C1 C6 85.724
C3 C1 C5 118.765 C3 C1 C6 118.765
C5 C1 C6 116.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.724 C1 C2 H8 85.724
C1 C5 H8 94.276 C1 C5 H9 131.984
C1 C6 H7 94.276 C1 C6 H10 131.984
C2 H7 C6 94.276 C2 H7 H11 131.984
C2 H8 C5 94.276 C2 H8 H12 131.984
C4 C2 H7 118.765 C4 C2 H8 118.765
C5 H8 H12 133.650 C6 H7 H11 133.650
H7 C6 H10 133.650 H8 C5 H9 133.650

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