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Geometry for C6H5 (phenyl) 2A1 C2V

1910171554
InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H INChIKey=CIUQDSCDWFSTQR-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4013   1.4013 0.0000 0.0000
C2 0.0000 1.2237 0.7685   0.7685 0.0000 1.2237
C3 0.0000 -1.2237 0.7685   0.7685 0.0000 -1.2237
C4 0.0000 1.2127 -0.6327   -0.6327 0.0000 1.2127
C5 0.0000 -1.2127 -0.6327   -0.6327 0.0000 -1.2127
C6 0.0000 0.0000 -1.3199   -1.3199 0.0000 0.0000
H7 0.0000 2.1425 1.3167   1.3167 0.0000 2.1425
H8 0.0000 -2.1425 1.3167   1.3167 0.0000 -2.1425
H9 0.0000 2.1343 -1.1802   -1.1802 0.0000 2.1343
H10 0.0000 -2.1343 -1.1802   -1.1802 0.0000 -2.1343
H11 0.0000 0.0000 -2.3914   -2.3914 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.3776 1.3776 2.3680 2.3680 2.7212 2.1442 2.1442 3.3495 3.3495 3.7927
C2 1.3776 2.4473 1.4012 2.8105 2.4205 1.0700 3.4105 2.1509 3.8824 3.3886
C3 1.3776 2.4473 2.8105 1.4012 2.4205 3.4105 1.0700 3.8824 2.1509 3.3886
C4 2.3680 1.4012 2.8105 2.4254 1.3939 2.1598 3.8804 1.0719 3.3914 2.1363
C5 2.3680 2.8105 1.4012 2.4254 1.3939 3.8804 2.1598 3.3914 1.0719 2.1363
C6 2.7212 2.4205 2.4205 1.3939 1.3939 3.3974 3.3974 2.1388 2.1388 1.0715
H7 2.1442 1.0700 3.4105 2.1598 3.8804 3.3974 4.2850 2.4969 4.9523 4.2826
H8 2.1442 3.4105 1.0700 3.8804 2.1598 3.3974 4.2850 4.9523 2.4969 4.2826
H9 3.3495 2.1509 3.8824 1.0719 3.3914 2.1388 2.4969 4.9523 4.2685 2.4540
H10 3.3495 3.8824 2.1509 3.3914 1.0719 2.1388 4.9523 2.4969 4.2685 2.4540
H11 3.7927 3.3886 3.3886 2.1363 2.1363 1.0715 4.2826 4.2826 2.4540 2.4540
Maximum atom distance is 4.9523Å between atoms H7 and H10.
picture of phenyl
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 116.894 C1 C3 C5 116.894
C2 C1 C3 125.313 C2 C4 C6 119.990
C3 C5 C6 119.990 C4 C6 C5 120.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.836 C1 C3 H8 121.836
C2 C4 H9 120.265 C3 C5 H10 120.265
C4 C2 H7 121.270 C4 C6 H11 119.541
C5 C3 H8 121.270 C5 C6 H11 119.541
C6 C4 H9 119.745 C6 C5 H10 119.745

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