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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

PBEPBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7890 0.5216   0.0000 0.7890 0.5216
C2 0.0000 -0.7890 0.5216   0.0000 -0.7890 0.5216
H3 0.0000 1.3539 1.4675   0.0000 1.3539 1.4675
H4 0.0000 -1.3539 1.4675   0.0000 -1.3539 1.4675
C5 -1.3098 0.6761 -0.2646   -1.3098 0.6761 -0.2646
C6 1.3098 0.6761 -0.2646   1.3098 0.6761 -0.2646
C7 1.3098 -0.6761 -0.2646   1.3098 -0.6761 -0.2646
C8 -1.3098 -0.6761 -0.2646   -1.3098 -0.6761 -0.2646
H9 -1.9592 1.4352 -0.7111   -1.9592 1.4352 -0.7111
H10 1.9592 1.4352 -0.7111   1.9592 1.4352 -0.7111
H11 1.9592 -1.4352 -0.7111   1.9592 -1.4352 -0.7111
H12 -1.9592 -1.4352 -0.7111   -1.9592 -1.4352 -0.7111
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5780 1.1017 2.3424 1.5318 1.5318 2.1167 2.1167 2.4032 2.4032 3.2102 3.2102
C2 1.5780 2.3424 1.1017 2.1167 2.1167 1.5318 1.5318 3.2102 3.2102 2.4032 2.4032
H3 1.1017 2.3424 2.7078 2.2749 2.2749 2.9727 2.9727 2.9311 2.9311 4.0452 4.0452
H4 2.3424 1.1017 2.7078 2.9727 2.9727 2.2749 2.2749 4.0452 4.0452 2.9311 2.9311
C5 1.5318 2.1167 2.2749 2.9727 2.6197 2.9481 1.3523 1.0942 3.3856 3.9171 2.2536
C6 1.5318 2.1167 2.2749 2.9727 2.6197 1.3523 2.9481 3.3856 1.0942 2.2536 3.9171
C7 2.1167 1.5318 2.9727 2.2749 2.9481 1.3523 2.6197 3.9171 2.2536 1.0942 3.3856
C8 2.1167 1.5318 2.9727 2.2749 1.3523 2.9481 2.6197 2.2536 3.9171 3.3856 1.0942
H9 2.4032 3.2102 2.9311 4.0452 1.0942 3.3856 3.9171 2.2536 3.9184 4.8573 2.8705
H10 2.4032 3.2102 2.9311 4.0452 3.3856 1.0942 2.2536 3.9171 3.9184 2.8705 4.8573
H11 3.2102 2.4032 4.0452 2.9311 3.9171 2.2536 1.0942 3.3856 4.8573 2.8705 3.9184
H12 3.2102 2.4032 4.0452 2.9311 2.2536 3.9171 3.3856 1.0942 2.8705 4.8573 3.9184
Maximum atom distance is 4.8573Å 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 120.848 C2 C1 C3 120.848
C2 C1 C5 85.775 C2 C1 C6 85.775
C3 C1 C5 118.581 C3 C1 C6 118.581
C5 C1 C6 117.538
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.775 C1 C2 H8 85.775
C1 C5 H8 94.225 C1 C5 H9 131.740
C1 C6 H7 94.225 C1 C6 H10 131.740
C2 H7 C6 94.225 C2 H7 H11 131.740
C2 H8 C5 94.225 C2 H8 H12 131.740
C4 C2 H7 118.581 C4 C2 H8 118.581
C5 H8 H12 133.929 C6 H7 H11 133.929
H7 C6 H10 133.929 H8 C5 H9 133.929

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