return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBEultrafine/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7307 0.0000 -1.0152   -1.0152 0.0000 0.7307
C2 -0.7307 0.0000 -1.0152   -1.0152 0.0000 -0.7307
C3 0.0000 1.0793 -0.2012   -0.2012 1.0793 0.0000
C4 0.0000 -1.0793 -0.2012   -0.2012 -1.0793 0.0000
C5 0.0000 0.6758 1.2562   1.2562 0.6758 0.0000
C6 0.0000 -0.6758 1.2562   1.2562 -0.6758 0.0000
H7 1.4970 0.0000 -1.8018   -1.8018 0.0000 1.4970
H8 -1.4970 0.0000 -1.8018   -1.8018 0.0000 -1.4970
H9 0.0000 2.1232 -0.5463   -0.5463 2.1232 0.0000
H10 0.0000 -2.1232 -0.5463   -0.5463 -2.1232 0.0000
H11 0.0000 1.3641 2.1094   2.1094 1.3641 0.0000
H12 0.0000 -1.3641 2.1094   2.1094 -1.3641 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4613 1.5367 1.5367 2.4800 2.4800 1.0982 2.3625 2.2938 2.2938 3.4869 3.4869
C2 1.4613 1.5367 1.5367 2.4800 2.4800 2.3625 1.0982 2.2938 2.2938 3.4869 3.4869
C3 1.5367 1.5367 2.1585 1.5122 2.2813 2.4429 2.4429 1.0995 3.2210 2.3281 3.3629
C4 1.5367 1.5367 2.1585 2.2813 1.5122 2.4429 2.4429 3.2210 1.0995 3.3629 2.3281
C5 2.4800 2.4800 1.5122 2.2813 1.3516 3.4713 3.4713 2.3117 3.3291 1.0962 2.2112
C6 2.4800 2.4800 2.2813 1.5122 1.3516 3.4713 3.4713 3.3291 2.3117 2.2112 1.0962
H7 1.0982 2.3625 2.4429 2.4429 3.4713 3.4713 2.9941 2.8854 2.8854 4.4045 4.4045
H8 2.3625 1.0982 2.4429 2.4429 3.4713 3.4713 2.9941 2.8854 2.8854 4.4045 4.4045
H9 2.2938 2.2938 1.0995 3.2210 2.3117 3.3291 2.8854 2.8854 4.2463 2.7620 4.3834
H10 2.2938 2.2938 3.2210 1.0995 3.3291 2.3117 2.8854 2.8854 4.2463 4.3834 2.7620
H11 3.4869 3.4869 2.3281 3.3629 1.0962 2.2112 4.4045 4.4045 2.7620 4.3834 2.7283
H12 3.4869 3.4869 3.3629 2.3281 2.2112 1.0962 4.4045 4.4045 4.3834 2.7620 2.7283
Maximum atom distance is 4.4045Å 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 61.609 C1 C2 C4 61.609
C1 C3 C2 56.783 C1 C3 C5 108.855
C1 C4 C2 56.783 C1 C4 C6 108.855
C2 C1 C3 61.609 C2 C1 C4 61.609
C2 C3 C5 108.855 C2 C4 C6 108.855
C3 C1 C4 89.229 C3 C2 C4 89.229
C3 C5 C6 105.473 C4 C6 C5 105.473
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 134.254 C1 C3 H9 120.039
C1 C4 H10 120.039 C2 C1 H7 134.254
C2 C3 H9 120.039 C2 C4 H10 120.039
C3 C1 H7 135.337 C3 C2 H8 135.337
C3 C5 H11 125.631 C4 C1 H7 135.337
C4 C2 H8 135.337 C4 C6 H12 125.631
C5 C3 H9 123.764 C5 C6 H12 128.896
C6 C4 H10 123.764 C6 C5 H11 128.896

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