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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

B3LYP/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7867 0.5215   0.0000 0.7867 0.5215
C2 0.0000 -0.7867 0.5215   0.0000 -0.7867 0.5215
H3 0.0000 1.3509 1.4517   0.0000 1.3509 1.4517
H4 0.0000 -1.3509 1.4517   0.0000 -1.3509 1.4517
C5 -1.3033 0.6670 -0.2641   -1.3033 0.6670 -0.2641
C6 1.3033 0.6670 -0.2641   1.3033 0.6670 -0.2641
C7 1.3033 -0.6670 -0.2641   1.3033 -0.6670 -0.2641
C8 -1.3033 -0.6670 -0.2641   -1.3033 -0.6670 -0.2641
H9 -1.9496 1.4130 -0.7058   -1.9496 1.4130 -0.7058
H10 1.9496 1.4130 -0.7058   1.9496 1.4130 -0.7058
H11 1.9496 -1.4130 -0.7058   1.9496 -1.4130 -0.7058
H12 -1.9496 -1.4130 -0.7058   -1.9496 -1.4130 -0.7058
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12
C1 1.5735 1.0880 2.3313 1.5265 1.5265 2.1046 2.1046 2.3873 2.3873 3.1853 3.1853
C2 1.5735 2.3313 1.0880 2.1046 2.1046 1.5265 1.5265 3.1853 3.1853 2.3873 2.3873
H3 1.0880 2.3313 2.7018 2.2606 2.2606 2.9521 2.9521 2.9085 2.9085 4.0118 4.0118
H4 2.3313 1.0880 2.7018 2.9521 2.9521 2.2606 2.2606 4.0118 4.0118 2.9085 2.9085
C5 1.5265 2.1046 2.2606 2.9521 2.6067 2.9282 1.3341 1.0813 3.3664 3.8863 2.2224
C6 1.5265 2.1046 2.2606 2.9521 2.6067 1.3341 2.9282 3.3664 1.0813 2.2224 3.8863
C7 2.1046 1.5265 2.9521 2.2606 2.9282 1.3341 2.6067 3.8863 2.2224 1.0813 3.3664
C8 2.1046 1.5265 2.9521 2.2606 1.3341 2.9282 2.6067 2.2224 3.8863 3.3664 1.0813
H9 2.3873 3.1853 2.9085 4.0118 1.0813 3.3664 3.8863 2.2224 3.8991 4.8156 2.8260
H10 2.3873 3.1853 2.9085 4.0118 3.3664 1.0813 2.2224 3.8863 3.8991 2.8260 4.8156
H11 3.1853 2.3873 4.0118 2.9085 3.8863 2.2224 1.0813 3.3664 4.8156 2.8260 3.8991
H12 3.1853 2.3873 4.0118 2.9085 2.2224 3.8863 3.3664 1.0813 2.8260 4.8156 3.8991
Maximum atom distance is 4.8156Å 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 121.234 C2 C1 C3 121.234
C2 C1 C5 85.502 C2 C1 C6 85.502
C3 C1 C5 118.731 C3 C1 C6 118.731
C5 C1 C6 117.260
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 85.502 C1 C2 H8 85.502
C1 C5 H8 94.498 C1 C5 H9 131.789
C1 C6 H7 94.498 C1 C6 H10 131.789
C2 H7 C6 94.498 C2 H7 H11 131.789
C2 H8 C5 94.498 C2 H8 H12 131.789
C4 C2 H7 118.731 C4 C2 H8 118.731
C5 H8 H12 133.622 C6 H7 H11 133.622
H7 C6 H10 133.622 H8 C5 H9 133.622

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