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Geometry for C6H5Cl (chlorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H INChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N

BLYP/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 0.0000 0.0000 2.2879   2.2879 0.0000 0.0000
C2 0.0000 0.0000 0.5071   0.5071 0.0000 0.0000
C3 0.0000 1.2269 -0.1815   -0.1815 1.2269 0.0000
C4 0.0000 -1.2269 -0.1815   -0.1815 -1.2269 0.0000
C5 0.0000 1.2176 -1.5894   -1.5894 1.2176 0.0000
C6 0.0000 -1.2176 -1.5894   -1.5894 -1.2176 0.0000
C7 0.0000 0.0000 -2.2969   -2.2969 0.0000 0.0000
H8 0.0000 2.1704 0.3788   0.3788 2.1704 0.0000
H9 0.0000 -2.1704 0.3788   0.3788 -2.1704 0.0000
H10 0.0000 2.1735 -2.1325   -2.1325 2.1735 0.0000
H11 0.0000 -2.1735 -2.1325   -2.1325 -2.1735 0.0000
H12 0.0000 0.0000 -3.3957   -3.3957 0.0000 0.0000
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Cl1 1.7808 2.7574 2.7574 4.0640 4.0640 4.5847 2.8905 2.8905 4.9258 4.9258 5.6835
C2 1.7808 1.4069 1.4069 2.4244 2.4244 2.8039 2.1742 2.1742 3.4193 3.4193 3.9027
C3 2.7574 1.4069 2.4538 1.4079 2.8209 2.4454 1.0974 3.4432 2.1685 3.9203 3.4403
C4 2.7574 1.4069 2.4538 2.8209 1.4079 2.4454 3.4432 1.0974 3.9203 2.1685 3.4403
C5 4.0640 2.4244 1.4079 2.8209 2.4351 1.4082 2.1868 3.9182 1.0994 3.4342 2.1783
C6 4.0640 2.4244 2.8209 1.4079 2.4351 1.4082 3.9182 2.1868 3.4342 1.0994 2.1783
C7 4.5847 2.8039 2.4454 2.4454 1.4082 1.4082 3.4453 3.4453 2.1797 2.1797 1.0988
H8 2.8905 2.1742 1.0974 3.4432 2.1868 3.9182 3.4453 4.3409 2.5113 5.0176 4.3540
H9 2.8905 2.1742 3.4432 1.0974 3.9182 2.1868 3.4453 4.3409 5.0176 2.5113 4.3540
H10 4.9258 3.4193 2.1685 3.9203 1.0994 3.4342 2.1797 2.5113 5.0176 4.3469 2.5138
H11 4.9258 3.4193 3.9203 2.1685 3.4342 1.0994 2.1797 5.0176 2.5113 4.3469 2.5138
H12 5.6835 3.9027 3.4403 3.4403 2.1783 2.1783 1.0988 4.3540 4.3540 2.5138 2.5138
Maximum atom distance is 5.6835Å between atoms Cl1 and H12.
picture of chlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 119.303 Cl1 C2 C4 119.303
C2 C3 C5 118.923 C2 C4 C6 118.923
C3 C2 C4 121.394 C3 C5 C7 120.537
C4 C6 C7 120.537 C5 C7 C6 119.686
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 119.991 C2 C4 H9 119.991
C3 C5 H10 119.223 C4 C6 H11 119.223
C5 C3 H8 121.086 C5 C7 H12 120.157
C6 C4 H9 121.086 C6 C7 H12 120.157
C7 C5 H10 120.240 C7 C6 H11 120.240

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