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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

HF/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Br1 0.0000 0.0000 1.8129   1.8129 0.0000 0.0000
C2 0.0000 0.0000 -0.1144   -0.1144 0.0000 0.0000
C3 0.0000 1.1966 -0.7947   -0.7947 1.1966 0.0000
C4 0.0000 -1.1966 -0.7947   -0.7947 -1.1966 0.0000
C5 0.0000 1.1966 -2.1780   -2.1780 1.1966 0.0000
C6 0.0000 -1.1966 -2.1780   -2.1780 -1.1966 0.0000
C7 0.0000 0.0000 -2.8724   -2.8724 0.0000 0.0000
H8 0.0000 2.1172 -0.2503   -0.2503 2.1172 0.0000
H9 0.0000 -2.1172 -0.2503   -0.2503 -2.1172 0.0000
H10 0.0000 2.1287 -2.7065   -2.7065 2.1287 0.0000
H11 0.0000 -2.1287 -2.7065   -2.7065 -2.1287 0.0000
H12 0.0000 0.0000 -3.9437   -3.9437 0.0000 0.0000
Atom - Atom Distances (Å)
  Br1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Br1 1.9272 2.8690 2.8690 4.1664 4.1664 4.6853 2.9562 2.9562 4.9956 4.9956 5.7566
C2 1.9272 1.3764 1.3764 2.3855 2.3855 2.7581 2.1216 2.1216 3.3542 3.3542 3.8293
C3 2.8690 1.3764 2.3931 1.3833 2.7642 2.3977 1.0695 3.3582 2.1270 3.8357 3.3687
C4 2.8690 1.3764 2.3931 2.7642 1.3833 2.3977 3.3582 1.0695 3.8357 2.1270 3.3687
C5 4.1664 2.3855 1.3833 2.7642 2.3933 1.3835 2.1362 3.8337 1.0714 3.3670 2.1330
C6 4.1664 2.3855 2.7642 1.3833 2.3933 1.3835 3.8337 2.1362 3.3670 1.0714 2.1330
C7 4.6853 2.7581 2.3977 2.3977 1.3835 1.3835 3.3702 3.3702 2.1351 2.1351 1.0713
H8 2.9562 2.1216 1.0695 3.3582 2.1362 3.8337 3.3702 4.2344 2.4562 4.9051 4.2572
H9 2.9562 2.1216 3.3582 1.0695 3.8337 2.1362 3.3702 4.2344 4.9051 2.4562 4.2572
H10 4.9956 3.3542 2.1270 3.8357 1.0714 3.3670 2.1351 2.4562 4.9051 4.2573 2.4621
H11 4.9956 3.3542 3.8357 2.1270 3.3670 1.0714 2.1351 4.9051 2.4562 4.2573 2.4621
H12 5.7566 3.8293 3.3687 3.3687 2.1330 2.1330 1.0713 4.2572 4.2572 2.4621 2.4621
Maximum atom distance is 5.7566Å 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 119.620 Br1 C2 C4 119.620
C2 C3 C5 119.623 C2 C4 C6 119.623
C3 C2 C4 120.760 C3 C5 C7 120.124
C4 C6 C7 120.124 C5 C7 C6 119.745
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 119.786 C2 C4 H9 119.786
C3 C5 H10 119.560 C4 C6 H11 119.560
C5 C3 H8 120.590 C5 C7 H12 120.128
C6 C4 H9 120.590 C6 C7 H12 120.128
C7 C5 H10 120.316 C7 C6 H11 120.316

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