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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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3974   1.3974 0.0000 0.0000
C2 0.0000 1.2250 0.7727   0.7727 0.0000 1.2250
C3 0.0000 -1.2250 0.7727   0.7727 0.0000 -1.2250
C4 0.0000 1.2138 -0.6329   -0.6329 0.0000 1.2138
C5 0.0000 -1.2138 -0.6329   -0.6329 0.0000 -1.2138
C6 0.0000 0.0000 -1.3236   -1.3236 0.0000 0.0000
H7 0.0000 2.1625 1.3220   1.3220 0.0000 2.1625
H8 0.0000 -2.1625 1.3220   1.3220 0.0000 -2.1625
H9 0.0000 2.1546 -1.1776   -1.1776 0.0000 2.1546
H10 0.0000 -2.1546 -1.1776   -1.1776 0.0000 -2.1546
H11 0.0000 0.0000 -2.4096   -2.4096 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.3751 1.3751 2.3655 2.3655 2.7210 2.1638 2.1638 3.3576 3.3576 3.8070
C2 1.3751 2.4500 1.4056 2.8149 2.4280 1.0866 3.4318 2.1605 3.9020 3.4099
C3 1.3751 2.4500 2.8149 1.4056 2.4280 3.4318 1.0866 3.9020 2.1605 3.4099
C4 2.3655 1.4056 2.8149 2.4276 1.3966 2.1730 3.9014 1.0871 3.4122 2.1517
C5 2.3655 2.8149 1.4056 2.4276 1.3966 3.9014 2.1730 3.4122 1.0871 2.1517
C6 2.7210 2.4280 2.4280 1.3966 1.3966 3.4170 3.4170 2.1595 2.1595 1.0860
H7 2.1638 1.0866 3.4318 2.1730 3.9014 3.4170 4.3250 2.4997 4.9886 4.3129
H8 2.1638 3.4318 1.0866 3.9014 2.1730 3.4170 4.3250 4.9886 2.4997 4.3129
H9 3.3576 2.1605 3.9020 1.0871 3.4122 2.1595 2.4997 4.9886 4.3092 2.4819
H10 3.3576 3.9020 2.1605 3.4122 1.0871 2.1595 4.9886 2.4997 4.3092 2.4819
H11 3.8070 3.4099 3.4099 2.1517 2.1517 1.0860 4.3129 4.3129 2.4819 2.4819
Maximum atom distance is 4.9886Å 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 116.565 C1 C3 C5 116.565
C2 C1 C3 125.957 C2 C4 C6 120.097
C3 C5 C6 120.097 C4 C6 C5 120.717
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 122.609 C1 C3 H8 122.609
C2 C4 H9 119.617 C3 C5 H10 119.617
C4 C2 H7 120.826 C4 C6 H11 119.641
C5 C3 H8 120.826 C5 C6 H11 119.641
C6 C4 H9 120.286 C6 C5 H10 120.286

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