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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

MP2/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7415 0.0000 -1.0332   -1.0332 0.0000 0.7415
C2 -0.7415 0.0000 -1.0332   -1.0332 0.0000 -0.7415
C3 0.0000 1.0850 -0.2069   -0.2069 1.0850 0.0000
C4 0.0000 -1.0850 -0.2069   -0.2069 -1.0850 0.0000
C5 0.0000 0.6784 1.2757   1.2757 0.6784 0.0000
C6 0.0000 -0.6784 1.2757   1.2757 -0.6784 0.0000
H7 1.5317 0.0000 -1.7939   -1.7939 0.0000 1.5317
H8 -1.5317 0.0000 -1.7939   -1.7939 0.0000 -1.5317
H9 0.0000 2.1339 -0.5418   -0.5418 2.1339 0.0000
H10 0.0000 -2.1339 -0.5418   -0.5418 -2.1339 0.0000
H11 0.0000 1.3764 2.1218   2.1218 1.3764 0.0000
H12 0.0000 -1.3764 2.1218   2.1218 -1.3764 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4830 1.5523 1.5523 2.5181 2.5181 1.0969 2.3972 2.3119 2.3119 3.5211 3.5211
C2 1.4830 1.5523 1.5523 2.5181 2.5181 2.3972 1.0969 2.3119 2.3119 3.5211 3.5211
C3 1.5523 1.5523 2.1699 1.5373 2.3038 2.4581 2.4581 1.1011 3.2362 2.3469 3.3884
C4 1.5523 1.5523 2.1699 2.3038 1.5373 2.4581 2.4581 3.2362 1.1011 3.3884 2.3469
C5 2.5181 2.5181 1.5373 2.3038 1.3568 3.4970 3.4970 2.3284 3.3485 1.0969 2.2222
C6 2.5181 2.5181 2.3038 1.5373 1.3568 3.4970 3.4970 3.3485 2.3284 2.2222 1.0969
H7 1.0969 2.3972 2.4581 2.4581 3.4970 3.4970 3.0634 2.9099 2.9099 4.4242 4.4242
H8 2.3972 1.0969 2.4581 2.4581 3.4970 3.4970 3.0634 2.9099 2.9099 4.4242 4.4242
H9 2.3119 2.3119 1.1011 3.2362 2.3284 3.3485 2.9099 2.9099 4.2677 2.7693 4.4065
H10 2.3119 2.3119 3.2362 1.1011 3.3485 2.3284 2.9099 2.9099 4.2677 4.4065 2.7693
H11 3.5211 3.5211 2.3469 3.3884 1.0969 2.2222 4.4242 4.4242 2.7693 4.4065 2.7528
H12 3.5211 3.5211 3.3884 2.3469 2.2222 1.0969 4.4242 4.4242 4.4065 2.7693 2.7528
Maximum atom distance is 4.4242Å 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 61.466 C1 C2 C4 61.466
C1 C3 C2 57.067 C1 C3 C5 109.177
C1 C4 C2 57.067 C1 C4 C6 109.177
C2 C1 C3 61.466 C2 C1 C4 61.466
C2 C3 C5 109.177 C2 C4 C6 109.177
C3 C1 C4 88.681 C3 C2 C4 88.681
C3 C5 C6 105.336 C4 C6 C5 105.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 136.087 C1 C3 H9 120.256
C1 C4 H10 120.256 C2 C1 H7 136.087
C2 C3 H9 120.256 C2 C4 H10 120.256
C3 C1 H7 135.504 C3 C2 H8 135.504
C3 C5 H11 125.146 C4 C1 H7 135.504
C4 C2 H8 135.504 C4 C6 H12 125.146
C5 C3 H9 123.046 C5 C6 H12 129.519
C6 C4 H10 123.046 C6 C5 H11 129.519

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