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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

MP3=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7261 0.0000 -1.0049   -1.0049 0.0000 0.7261
C2 -0.7261 0.0000 -1.0049   -1.0049 0.0000 -0.7261
C3 0.0000 1.0725 -0.2061   -0.2061 1.0725 0.0000
C4 0.0000 -1.0725 -0.2061   -0.2061 -1.0725 0.0000
C5 0.0000 0.6709 1.2499   1.2499 0.6709 0.0000
C6 0.0000 -0.6709 1.2499   1.2499 -0.6709 0.0000
H7 1.4714 0.0000 -1.7797   -1.7797 0.0000 1.4714
H8 -1.4714 0.0000 -1.7797   -1.7797 0.0000 -1.4714
H9 0.0000 2.0982 -0.5411   -0.5411 2.0982 0.0000
H10 0.0000 -2.0982 -0.5411   -0.5411 -2.0982 0.0000
H11 0.0000 1.3476 2.0872   2.0872 1.3476 0.0000
H12 0.0000 -1.3476 2.0872   2.0872 -1.3476 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4521 1.5217 1.5217 2.4620 2.4620 1.0751 2.3300 2.2682 2.2682 3.4502 3.4502
C2 1.4521 1.5217 1.5217 2.4620 2.4620 2.3300 1.0751 2.2682 2.2682 3.4502 3.4502
C3 1.5217 1.5217 2.1451 1.5104 2.2715 2.4065 2.4065 1.0790 3.1884 2.3097 3.3341
C4 1.5217 1.5217 2.1451 2.2715 1.5104 2.4065 2.4065 3.1884 1.0790 3.3341 2.3097
C5 2.4620 2.4620 1.5104 2.2715 1.3419 3.4342 3.4342 2.2902 3.2979 1.0765 2.1853
C6 2.4620 2.4620 2.2715 1.5104 1.3419 3.4342 3.4342 3.2979 2.2902 2.1853 1.0765
H7 1.0751 2.3300 2.4065 2.4065 3.4342 3.4342 2.9427 2.8463 2.8463 4.3512 4.3512
H8 2.3300 1.0751 2.4065 2.4065 3.4342 3.4342 2.9427 2.8463 2.8463 4.3512 4.3512
H9 2.2682 2.2682 1.0790 3.1884 2.2902 3.2979 2.8463 2.8463 4.1965 2.7334 4.3338
H10 2.2682 2.2682 3.1884 1.0790 3.2979 2.2902 2.8463 2.8463 4.1965 4.3338 2.7334
H11 3.4502 3.4502 2.3097 3.3341 1.0765 2.1853 4.3512 4.3512 2.7334 4.3338 2.6951
H12 3.4502 3.4502 3.3341 2.3097 2.1853 1.0765 4.3512 4.3512 4.3338 2.7334 2.6951
Maximum atom distance is 4.3512Å 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 61.500 C1 C2 C4 61.500
C1 C3 C2 56.999 C1 C3 C5 108.579
C1 C4 C2 56.999 C1 C4 C6 108.579
C2 C1 C3 61.500 C2 C1 C4 61.500
C2 C3 C5 108.579 C2 C4 C6 108.579
C3 C1 C4 89.633 C3 C2 C4 89.633
C3 C5 C6 105.419 C4 C6 C5 105.419
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 133.888 C1 C3 H9 120.466
C1 C4 H10 120.466 C2 C1 H7 133.888
C2 C3 H9 120.466 C2 C4 H10 120.466
C3 C1 H7 135.161 C3 C2 H8 135.161
C3 C5 H11 125.637 C4 C1 H7 135.161
C4 C2 H8 135.161 C4 C6 H12 125.637
C5 C3 H9 123.507 C5 C6 H12 128.943
C6 C4 H10 123.507 C6 C5 H11 128.943

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