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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

B3PW91/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8038 0.5561   0.0000 0.8038 0.5561
C2 0.0000 -0.8038 0.5561   0.0000 -0.8038 0.5561
H3 0.0000 1.3788 1.4803   0.0000 1.3788 1.4803
H4 0.0000 -1.3788 1.4803   0.0000 -1.3788 1.4803
C5 -1.2943 0.6723 -0.2779   -1.2943 0.6723 -0.2779
C6 1.2943 0.6723 -0.2779   1.2943 0.6723 -0.2779
C7 1.2943 -0.6723 -0.2779   1.2943 -0.6723 -0.2779
C8 -1.2943 -0.6723 -0.2779   -1.2943 -0.6723 -0.2779
H9 -1.9249 1.4182 -0.7413   -1.9249 1.4182 -0.7413
H10 1.9249 1.4182 -0.7413   1.9249 1.4182 -0.7413
H11 1.9249 -1.4182 -0.7413   1.9249 -1.4182 -0.7413
H12 -1.9249 -1.4182 -0.7413   -1.9249 -1.4182 -0.7413
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.6076 1.0885 2.3702 1.5453 1.5453 2.1329 2.1329 2.4013 2.4013 3.2134 3.2134
C2 1.6076 2.3702 1.0885 2.1329 2.1329 1.5453 1.5453 3.2134 3.2134 2.4013 2.4013
H3 1.0885 2.3702 2.7576 2.2947 2.2947 2.9955 2.9955 2.9398 2.9398 4.0576 4.0576
H4 2.3702 1.0885 2.7576 2.9955 2.9955 2.2947 2.2947 4.0576 4.0576 2.9398 2.9398
C5 1.5453 2.1329 2.2947 2.9955 2.5885 2.9169 1.3445 1.0812 3.3368 3.8663 2.2322
C6 1.5453 2.1329 2.2947 2.9955 2.5885 1.3445 2.9169 3.3368 1.0812 2.2322 3.8663
C7 2.1329 1.5453 2.9955 2.2947 2.9169 1.3445 2.5885 3.8663 2.2322 1.0812 3.3368
C8 2.1329 1.5453 2.9955 2.2947 1.3445 2.9169 2.5885 2.2322 3.8663 3.3368 1.0812
H9 2.4013 3.2134 2.9398 4.0576 1.0812 3.3368 3.8663 2.2322 3.8499 4.7819 2.8364
H10 2.4013 3.2134 2.9398 4.0576 3.3368 1.0812 2.2322 3.8663 3.8499 2.8364 4.7819
H11 3.2134 2.4013 4.0576 2.9398 3.8663 2.2322 1.0812 3.3368 4.7819 2.8364 3.8499
H12 3.2134 2.4013 4.0576 2.9398 2.2322 3.8663 3.3368 1.0812 2.8364 4.7819 3.8499
Maximum atom distance is 4.7819Å 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 121.887 C2 C1 C3 121.887
C2 C1 C5 85.118 C2 C1 C6 85.118
C3 C1 C5 120.212 C3 C1 C6 120.212
C5 C1 C6 113.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.118 C1 C2 H8 85.118
C1 C5 H8 94.882 C1 C5 H9 131.389
C1 C6 H7 94.882 C1 C6 H10 131.389
C2 H7 C6 94.882 C2 H7 H11 131.389
C2 H8 C5 94.882 C2 H8 H12 131.389
C4 C2 H7 120.212 C4 C2 H8 120.212
C5 H8 H12 133.626 C6 H7 H11 133.626
H7 C6 H10 133.626 H8 C5 H9 133.626

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