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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7831 0.5196   0.0000 0.7831 0.5196
C2 0.0000 -0.7831 0.5196   0.0000 -0.7831 0.5196
H3 0.0000 1.3446 1.4586   0.0000 1.3446 1.4586
H4 0.0000 -1.3446 1.4586   0.0000 -1.3446 1.4586
C5 -1.3033 0.6697 -0.2634   -1.3033 0.6697 -0.2634
C6 1.3033 0.6697 -0.2634   1.3033 0.6697 -0.2634
C7 1.3033 -0.6697 -0.2634   1.3033 -0.6697 -0.2634
C8 -1.3033 -0.6697 -0.2634   -1.3033 -0.6697 -0.2634
H9 -1.9492 1.4228 -0.7075   -1.9492 1.4228 -0.7075
H10 1.9492 1.4228 -0.7075   1.9492 1.4228 -0.7075
H11 1.9492 -1.4228 -0.7075   1.9492 -1.4228 -0.7075
H12 -1.9492 -1.4228 -0.7075   -1.9492 -1.4228 -0.7075
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5661 1.0941 2.3256 1.5247 1.5247 2.1029 2.1029 2.3905 2.3905 3.1892 3.1892
C2 1.5661 2.3256 1.0941 2.1029 2.1029 1.5247 1.5247 3.1892 3.1892 2.3905 2.3905
H3 1.0941 2.3256 2.6891 2.2627 2.2627 2.9532 2.9532 2.9151 2.9151 4.0187 4.0187
H4 2.3256 1.0941 2.6891 2.9532 2.9532 2.2627 2.2627 4.0187 4.0187 2.9151 2.9151
C5 1.5247 2.1029 2.2627 2.9532 2.6067 2.9306 1.3394 1.0870 3.3680 3.8929 2.2344
C6 1.5247 2.1029 2.2627 2.9532 2.6067 1.3394 2.9306 3.3680 1.0870 2.2344 3.8929
C7 2.1029 1.5247 2.9532 2.2627 2.9306 1.3394 2.6067 3.8929 2.2344 1.0870 3.3680
C8 2.1029 1.5247 2.9532 2.2627 1.3394 2.9306 2.6067 2.2344 3.8929 3.3680 1.0870
H9 2.3905 3.1892 2.9151 4.0187 1.0870 3.3680 3.8929 2.2344 3.8984 4.8264 2.8455
H10 2.3905 3.1892 2.9151 4.0187 3.3680 1.0870 2.2344 3.8929 3.8984 2.8455 4.8264
H11 3.1892 2.3905 4.0187 2.9151 3.8929 2.2344 1.0870 3.3680 4.8264 2.8455 3.8984
H12 3.1892 2.3905 4.0187 2.9151 2.2344 3.8929 3.3680 1.0870 2.8455 4.8264 3.8984
Maximum atom distance is 4.8264Å 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 120.876 C2 C1 C3 120.876
C2 C1 C5 85.736 C2 C1 C6 85.736
C3 C1 C5 118.615 C3 C1 C6 118.615
C5 C1 C6 117.484
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.736 C1 C2 H8 85.736
C1 C5 H8 94.264 C1 C5 H9 131.777
C1 C6 H7 94.264 C1 C6 H10 131.777
C2 H7 C6 94.264 C2 H7 H11 131.777
C2 H8 C5 94.264 C2 H8 H12 131.777
C4 C2 H7 118.615 C4 C2 H8 118.615
C5 H8 H12 133.855 C6 H7 H11 133.855
H7 C6 H10 133.855 H8 C5 H9 133.855

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