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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

B3LYP/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7206 0.0000 -1.0106   -1.0106 0.0000 0.7206
C2 -0.7206 0.0000 -1.0106   -1.0106 0.0000 -0.7206
C3 0.0000 1.0734 -0.2013   -0.2013 1.0734 0.0000
C4 0.0000 -1.0734 -0.2013   -0.2013 -1.0734 0.0000
C5 0.0000 0.6665 1.2496   1.2496 0.6665 0.0000
C6 0.0000 -0.6665 1.2496   1.2496 -0.6665 0.0000
H7 1.4778 0.0000 -1.7789   -1.7789 0.0000 1.4778
H8 -1.4778 0.0000 -1.7789   -1.7789 0.0000 -1.4778
H9 0.0000 2.1010 -0.5353   -0.5353 2.1010 0.0000
H10 0.0000 -2.1010 -0.5353   -0.5353 -2.1010 0.0000
H11 0.0000 1.3437 2.0884   2.0884 1.3437 0.0000
H12 0.0000 -1.3437 2.0884   2.0884 -1.3437 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4413 1.5253 1.5253 2.4642 2.4642 1.0787 2.3288 2.2714 2.2714 3.4538 3.4538
C2 1.4413 1.5253 1.5253 2.4642 2.4642 2.3288 1.0787 2.2714 2.2714 3.4538 3.4538
C3 1.5253 1.5253 2.1468 1.5069 2.2654 2.4135 2.4135 1.0805 3.1919 2.3056 3.3294
C4 1.5253 1.5253 2.1468 2.2654 1.5069 2.4135 2.4135 3.1919 1.0805 3.3294 2.3056
C5 2.4642 2.4642 1.5069 2.2654 1.3330 3.4351 3.4351 2.2899 3.2931 1.0780 2.1781
C6 2.4642 2.4642 2.2654 1.5069 1.3330 3.4351 3.4351 3.2931 2.2899 2.1781 1.0780
H7 1.0787 2.3288 2.4135 2.4135 3.4351 3.4351 2.9556 2.8539 2.8539 4.3526 4.3526
H8 2.3288 1.0787 2.4135 2.4135 3.4351 3.4351 2.9556 2.8539 2.8539 4.3526 4.3526
H9 2.2714 2.2714 1.0805 3.1919 2.2899 3.2931 2.8539 2.8539 4.2020 2.7308 4.3301
H10 2.2714 2.2714 3.1919 1.0805 3.2931 2.2899 2.8539 2.8539 4.2020 4.3301 2.7308
H11 3.4538 3.4538 2.3056 3.3294 1.0780 2.1781 4.3526 4.3526 2.7308 4.3301 2.6874
H12 3.4538 3.4538 3.3294 2.3056 2.1781 1.0780 4.3526 4.3526 4.3301 2.7308 2.6874
Maximum atom distance is 4.3526Å 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 61.806 C1 C2 C4 61.806
C1 C3 C2 56.388 C1 C3 C5 108.715
C1 C4 C2 56.388 C1 C4 C6 108.715
C2 C1 C3 61.806 C2 C1 C4 61.806
C2 C3 C5 108.715 C2 C4 C6 108.715
C3 C1 C4 89.454 C3 C2 C4 89.454
C3 C5 C6 105.666 C4 C6 C5 105.666
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 134.584 C1 C3 H9 120.349
C1 C4 H10 120.349 C2 C1 H7 134.584
C2 C3 H9 120.349 C2 C4 H10 120.349
C3 C1 H7 135.199 C3 C2 H8 135.199
C3 C5 H11 125.416 C4 C1 H7 135.199
C4 C2 H8 135.199 C4 C6 H12 125.416
C5 C3 H9 123.671 C5 C6 H12 128.918
C6 C4 H10 123.671 C6 C5 H11 128.918

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