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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

B3LYPultrafine/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7884 0.5235   0.0000 0.7884 0.5235
C2 0.0000 -0.7884 0.5235   0.0000 -0.7884 0.5235
H3 0.0000 1.3581 1.4643   0.0000 1.3581 1.4643
H4 0.0000 -1.3581 1.4643   0.0000 -1.3581 1.4643
C5 -1.3089 0.6720 -0.2652   -1.3089 0.6720 -0.2652
C6 1.3089 0.6720 -0.2652   1.3089 0.6720 -0.2652
C7 1.3089 -0.6720 -0.2652   1.3089 -0.6720 -0.2652
C8 -1.3089 -0.6720 -0.2652   -1.3089 -0.6720 -0.2652
H9 -1.9629 1.4255 -0.7113   -1.9629 1.4255 -0.7113
H10 1.9629 1.4255 -0.7113   1.9629 1.4255 -0.7113
H11 1.9629 -1.4255 -0.7113   1.9629 -1.4255 -0.7113
H12 -1.9629 -1.4255 -0.7113   -1.9629 -1.4255 -0.7113
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5768 1.0998 2.3436 1.5326 1.5326 2.1138 2.1138 2.4049 2.4049 3.2061 3.2061
C2 1.5768 2.3436 1.0998 2.1138 2.1138 1.5326 1.5326 3.2061 3.2061 2.4049 2.4049
H3 1.0998 2.3436 2.7162 2.2749 2.2749 2.9708 2.9708 2.9310 2.9310 4.0416 4.0416
H4 2.3436 1.0998 2.7162 2.9708 2.9708 2.2749 2.2749 4.0416 4.0416 2.9310 2.9310
C5 1.5326 2.1138 2.2749 2.9708 2.6179 2.9427 1.3440 1.0929 3.3870 3.9119 2.2419
C6 1.5326 2.1138 2.2749 2.9708 2.6179 1.3440 2.9427 3.3870 1.0929 2.2419 3.9119
C7 2.1138 1.5326 2.9708 2.2749 2.9427 1.3440 2.6179 3.9119 2.2419 1.0929 3.3870
C8 2.1138 1.5326 2.9708 2.2749 1.3440 2.9427 2.6179 2.2419 3.9119 3.3870 1.0929
H9 2.4049 3.2061 2.9310 4.0416 1.0929 3.3870 3.9119 2.2419 3.9259 4.8518 2.8509
H10 2.4049 3.2061 2.9310 4.0416 3.3870 1.0929 2.2419 3.9119 3.9259 2.8509 4.8518
H11 3.2061 2.4049 4.0416 2.9310 3.9119 2.2419 1.0929 3.3870 4.8518 2.8509 3.9259
H12 3.2061 2.4049 4.0416 2.9310 2.2419 3.9119 3.3870 1.0929 2.8509 4.8518 3.9259
Maximum atom distance is 4.8518Å 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 121.198 C2 C1 C3 121.198
C2 C1 C5 85.644 C2 C1 C6 85.644
C3 C1 C5 118.655 C3 C1 C6 118.655
C5 C1 C6 117.309
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.644 C1 C2 H8 85.644
C1 C5 H8 94.356 C1 C5 H9 131.971
C1 C6 H7 94.356 C1 C6 H10 131.971
C2 H7 C6 94.356 C2 H7 H11 131.971
C2 H8 C5 94.356 C2 H8 H12 131.971
C4 C2 H7 118.655 C4 C2 H8 118.655
C5 H8 H12 133.585 C6 H7 H11 133.585
H7 C6 H10 133.585 H8 C5 H9 133.585

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