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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

HF/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7789 0.5224   0.0000 0.7789 0.5224
C2 0.0000 -0.7789 0.5224   0.0000 -0.7789 0.5224
H3 0.0000 1.3462 1.4424   0.0000 1.3462 1.4424
H4 0.0000 -1.3462 1.4424   0.0000 -1.3462 1.4424
C5 -1.3001 0.6600 -0.2647   -1.3001 0.6600 -0.2647
C6 1.3001 0.6600 -0.2647   1.3001 0.6600 -0.2647
C7 1.3001 -0.6600 -0.2647   1.3001 -0.6600 -0.2647
C8 -1.3001 -0.6600 -0.2647   -1.3001 -0.6600 -0.2647
H9 -1.9467 1.3989 -0.6999   -1.9467 1.3989 -0.6999
H10 1.9467 1.3989 -0.6999   1.9467 1.3989 -0.6999
H11 1.9467 -1.3989 -0.6999   1.9467 -1.3989 -0.6999
H12 -1.9467 -1.3989 -0.6999   -1.9467 -1.3989 -0.6999
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5578 1.0808 2.3157 1.5245 1.5245 2.0930 2.0930 2.3808 2.3808 3.1665 3.1665
C2 1.5578 2.3157 1.0808 2.0930 2.0930 1.5245 1.5245 3.1665 3.1665 2.3808 2.3808
H3 1.0808 2.3157 2.6924 2.2529 2.2529 2.9376 2.9376 2.8951 2.8951 3.9893 3.9893
H4 2.3157 1.0808 2.6924 2.9376 2.9376 2.2529 2.2529 3.9893 3.9893 2.8951 2.8951
C5 1.5245 2.0930 2.2529 2.9376 2.6002 2.9161 1.3201 1.0739 3.3581 3.8691 2.2015
C6 1.5245 2.0930 2.2529 2.9376 2.6002 1.3201 2.9161 3.3581 1.0739 2.2015 3.8691
C7 2.0930 1.5245 2.9376 2.2529 2.9161 1.3201 2.6002 3.8691 2.2015 1.0739 3.3581
C8 2.0930 1.5245 2.9376 2.2529 1.3201 2.9161 2.6002 2.2015 3.8691 3.3581 1.0739
H9 2.3808 3.1665 2.8951 3.9893 1.0739 3.3581 3.8691 2.2015 3.8934 4.7944 2.7978
H10 2.3808 3.1665 2.8951 3.9893 3.3581 1.0739 2.2015 3.8691 3.8934 2.7978 4.7944
H11 3.1665 2.3808 3.9893 2.8951 3.8691 2.2015 1.0739 3.3581 4.7944 2.7978 3.8934
H12 3.1665 2.3808 3.9893 2.8951 2.2015 3.8691 3.3581 1.0739 2.7978 4.7944 3.8934
Maximum atom distance is 4.7944Å 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 121.660 C2 C1 C3 121.660
C2 C1 C5 85.528 C2 C1 C6 85.528
C3 C1 C5 118.713 C3 C1 C6 118.713
C5 C1 C6 117.040
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.528 C1 C2 H8 85.528
C1 C5 H8 94.472 C1 C5 H9 131.993
C1 C6 H7 94.472 C1 C6 H10 131.993
C2 H7 C6 94.472 C2 H7 H11 131.993
C2 H8 C5 94.472 C2 H8 H12 131.993
C4 C2 H7 118.713 C4 C2 H8 118.713
C5 H8 H12 133.471 C6 H7 H11 133.471
H7 C6 H10 133.471 H8 C5 H9 133.471

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