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Geometry for C6H5Br (bromobenzene) 1A1 C2V

1910171554
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H INChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Br1 0.0000 0.0000 1.7847   1.7847 0.0000 0.0000
C2 0.0000 0.0000 -0.0803   -0.0803 0.0000 0.0000
C3 0.0000 1.2141 -0.7647   -0.7647 1.2141 0.0000
C4 0.0000 -1.2141 -0.7647   -0.7647 -1.2141 0.0000
C5 0.0000 1.2059 -2.1584   -2.1584 1.2059 0.0000
C6 0.0000 -1.2059 -2.1584   -2.1584 -1.2059 0.0000
C7 0.0000 0.0000 -2.8578   -2.8578 0.0000 0.0000
H8 0.0000 2.1455 -0.2122   -0.2122 2.1455 0.0000
H9 0.0000 -2.1455 -0.2122   -0.2122 -2.1455 0.0000
H10 0.0000 2.1475 -2.6954   -2.6954 2.1475 0.0000
H11 0.0000 -2.1475 -2.6954   -2.6954 -2.1475 0.0000
H12 0.0000 0.0000 -3.9412   -3.9412 0.0000 0.0000
Atom - Atom Distances (Å)
  Br1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Br1 1.8650 2.8238 2.8238 4.1234 4.1234 4.6425 2.9310 2.9310 4.9682 4.9682 5.7259
C2 1.8650 1.3938 1.3938 2.4027 2.4027 2.7775 2.1495 2.1495 3.3839 3.3839 3.8609
C3 2.8238 1.3938 2.4283 1.3937 2.7927 2.4197 1.0829 3.4048 2.1445 3.8766 3.4006
C4 2.8238 1.3938 2.4283 2.7927 1.3937 2.4197 3.4048 1.0829 3.8766 2.1445 3.4006
C5 4.1234 2.4027 1.3937 2.7927 2.4119 1.3941 2.1612 3.8756 1.0839 3.3962 2.1523
C6 4.1234 2.4027 2.7927 1.3937 2.4119 1.3941 3.8756 2.1612 3.3962 1.0839 2.1523
C7 4.6425 2.7775 2.4197 2.4197 1.3941 1.3941 3.4063 3.4063 2.1536 2.1536 1.0834
H8 2.9310 2.1495 1.0829 3.4048 2.1612 3.8756 3.4063 4.2910 2.4833 4.9595 4.3022
H9 2.9310 2.1495 3.4048 1.0829 3.8756 2.1612 3.4063 4.2910 4.9595 2.4833 4.3022
H10 4.9682 3.3839 2.1445 3.8766 1.0839 3.3962 2.1536 2.4833 4.9595 4.2950 2.4827
H11 4.9682 3.3839 3.8766 2.1445 3.3962 1.0839 2.1536 4.9595 2.4833 4.2950 2.4827
H12 5.7259 3.8609 3.4006 3.4006 2.1523 2.1523 1.0834 4.3022 4.3022 2.4827 2.4827
Maximum atom distance is 5.7259Å between atoms Br1 and H12.
picture of bromobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br1 C2 C3 119.410 Br1 C2 C4 119.410
C2 C3 C5 119.072 C2 C4 C6 119.072
C3 C2 C4 121.180 C3 C5 C7 120.449
C4 C6 C7 120.449 C5 C7 C6 119.777
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 119.909 C2 C4 H9 119.909
C3 C5 H10 119.359 C4 C6 H11 119.359
C5 C3 H8 121.019 C5 C7 H12 120.111
C6 C4 H9 121.019 C6 C7 H12 120.111
C7 C5 H10 120.192 C7 C6 H11 120.192

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