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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

MP3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7271 0.0000 -1.0060   -1.0060 0.0000 0.7271
C2 -0.7271 0.0000 -1.0060   -1.0060 0.0000 -0.7271
C3 0.0000 1.0737 -0.2062   -0.2062 1.0737 0.0000
C4 0.0000 -1.0737 -0.2062   -0.2062 -1.0737 0.0000
C5 0.0000 0.6717 1.2513   1.2513 0.6717 0.0000
C6 0.0000 -0.6717 1.2513   1.2513 -0.6717 0.0000
H7 1.4728 0.0000 -1.7818   -1.7818 0.0000 1.4728
H8 -1.4728 0.0000 -1.7818   -1.7818 0.0000 -1.4728
H9 0.0000 2.1002 -0.5420   -0.5420 2.1002 0.0000
H10 0.0000 -2.1002 -0.5420   -0.5420 -2.1002 0.0000
H11 0.0000 1.3489 2.0892   2.0892 1.3489 0.0000
H12 0.0000 -1.3489 2.0892   2.0892 -1.3489 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4541 1.5235 1.5235 2.4648 2.4648 1.0761 2.3327 2.2704 2.2704 3.4538 3.4538
C2 1.4541 1.5235 1.5235 2.4648 2.4648 2.3327 1.0761 2.2704 2.2704 3.4538 3.4538
C3 1.5235 1.5235 2.1473 1.5119 2.2739 2.4092 2.4092 1.0800 3.1915 2.3119 3.3374
C4 1.5235 1.5235 2.1473 2.2739 1.5119 2.4092 2.4092 3.1915 1.0800 3.3374 2.3119
C5 2.4648 2.4648 1.5119 2.2739 1.3433 3.4380 3.4380 2.2927 3.3013 1.0774 2.1875
C6 2.4648 2.4648 2.2739 1.5119 1.3433 3.4380 3.4380 3.3013 2.2927 2.1875 1.0774
H7 1.0761 2.3327 2.4092 2.4092 3.4380 3.4380 2.9456 2.8490 2.8490 4.3558 4.3558
H8 2.3327 1.0761 2.4092 2.4092 3.4380 3.4380 2.9456 2.8490 2.8490 4.3558 4.3558
H9 2.2704 2.2704 1.0800 3.1915 2.2927 3.3013 2.8490 2.8490 4.2003 2.7364 4.3382
H10 2.2704 2.2704 3.1915 1.0800 3.3013 2.2927 2.8490 2.8490 4.2003 4.3382 2.7364
H11 3.4538 3.4538 2.3119 3.3374 1.0774 2.1875 4.3558 4.3558 2.7364 4.3382 2.6979
H12 3.4538 3.4538 3.3374 2.3119 2.1875 1.0774 4.3558 4.3558 4.3382 2.7364 2.6979
Maximum atom distance is 4.3558Å 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 61.495 C1 C2 C4 61.495
C1 C3 C2 57.010 C1 C3 C5 108.584
C1 C4 C2 57.010 C1 C4 C6 108.584
C2 C1 C3 61.495 C2 C1 C4 61.495
C2 C3 C5 108.584 C2 C4 C6 108.584
C3 C1 C4 89.617 C3 C2 C4 89.617
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 133.870 C1 C3 H9 120.438
C1 C4 H10 120.438 C2 C1 H7 133.870
C2 C3 H9 120.438 C2 C4 H10 120.438
C3 C1 H7 135.169 C3 C2 H8 135.169
C3 C5 H11 125.634 C4 C1 H7 135.169
C4 C2 H8 135.169 C4 C6 H12 125.634
C5 C3 H9 123.533 C5 C6 H12 128.947
C6 C4 H10 123.533 C6 C5 H11 128.947

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