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Geometry for C6H6 (Benzvalene) 1A1 C2V

1910171554
InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H/t3-,4+,5-,6+ INChIKey=VMQPMGHYRISRHO-FBXFSONDSA-N

B97D3/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7277 0.0000 -1.0132   -1.0132 0.0000 0.7277
C2 -0.7277 0.0000 -1.0132   -1.0132 0.0000 -0.7277
C3 0.0000 1.0800 -0.2031   -0.2031 1.0800 0.0000
C4 0.0000 -1.0800 -0.2031   -0.2031 -1.0800 0.0000
C5 0.0000 0.6757 1.2561   1.2561 0.6757 0.0000
C6 0.0000 -0.6757 1.2561   1.2561 -0.6757 0.0000
H7 1.4866 0.0000 -1.7976   -1.7976 0.0000 1.4866
H8 -1.4866 0.0000 -1.7976   -1.7976 0.0000 -1.4866
H9 0.0000 2.1177 -0.5458   -0.5458 2.1177 0.0000
H10 0.0000 -2.1177 -0.5458   -0.5458 -2.1177 0.0000
H11 0.0000 1.3606 2.1046   2.1046 1.3606 0.0000
H12 0.0000 -1.3606 2.1046   2.1046 -1.3606 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4555 1.5337 1.5337 2.4770 2.4770 1.0914 2.3491 2.2875 2.2875 3.4787 3.4787
C2 1.4555 1.5337 1.5337 2.4770 2.4770 2.3491 1.0914 2.2875 2.2875 3.4787 3.4787
C3 1.5337 1.5337 2.1600 1.5142 2.2829 2.4328 2.4328 1.0928 3.2160 2.3248 3.3589
C4 1.5337 1.5337 2.1600 2.2829 1.5142 2.4328 2.4328 3.2160 1.0928 3.3589 2.3248
C5 2.4770 2.4770 1.5142 2.2829 1.3513 3.4629 3.4629 2.3079 3.3241 1.0905 2.2060
C6 2.4770 2.4770 2.2829 1.5142 1.3513 3.4629 3.4629 3.3241 2.3079 2.2060 1.0905
H7 1.0914 2.3491 2.4328 2.4328 3.4629 3.4629 2.9731 2.8743 2.8743 4.3918 4.3918
H8 2.3491 1.0914 2.4328 2.4328 3.4629 3.4629 2.9731 2.8743 2.8743 4.3918 4.3918
H9 2.2875 2.2875 1.0928 3.2160 2.3079 3.3241 2.8743 2.8743 4.2354 2.7565 4.3730
H10 2.2875 2.2875 3.2160 1.0928 3.3241 2.3079 2.8743 2.8743 4.2354 4.3730 2.7565
H11 3.4787 3.4787 2.3248 3.3589 1.0905 2.2060 4.3918 4.3918 2.7565 4.3730 2.7212
H12 3.4787 3.4787 3.3589 2.3248 2.2060 1.0905 4.3918 4.3918 4.3730 2.7565 2.7212
Maximum atom distance is 4.3918Å between atoms H7 and H11.
picture of Benzvalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 61.673 C1 C2 C4 61.673
C1 C3 C2 56.655 C1 C3 C5 108.719
C1 C4 C2 56.655 C1 C4 C6 108.719
C2 C1 C3 61.673 C2 C1 C4 61.673
C2 C3 C5 108.719 C2 C4 C6 108.719
C3 C1 C4 89.529 C3 C2 C4 89.529
C3 C5 C6 105.488 C4 C6 C5 105.488
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 134.050 C1 C3 H9 120.203
C1 C4 H10 120.203 C2 C1 H7 134.050
C2 C3 H9 120.203 C2 C4 H10 120.203
C3 C1 H7 135.196 C3 C2 H8 135.196
C3 C5 H11 125.601 C4 C1 H7 135.196
C4 C2 H8 135.196 C4 C6 H12 125.601
C5 C3 H9 123.763 C5 C6 H12 128.911
C6 C4 H10 123.763 C6 C5 H11 128.911

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