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Geometry for CH3CBr3 (1,1,1-tribromoethane) 1A1 C3V

1910171554
InChI=1S/C2H3Br3/c1-2(3,4)5/h1H3 INChIKey=ZDUOUNIIAGIPSD-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4565   0.0000 -0.0000 0.4565
C2 0.0000 0.0000 1.9746   0.0000 -0.0000 1.9746
Br3 0.0000 1.8564 -0.2058   0.0000 1.8564 -0.2058
Br4 1.6077 -0.9282 -0.2058   1.6077 -0.9282 -0.2058
Br5 -1.6077 -0.9282 -0.2058   -1.6077 -0.9282 -0.2058
H6 0.0000 -1.0336 2.3411   0.0000 -1.0336 2.3410
H7 0.8951 0.5168 2.3411   0.8951 0.5168 2.3411
H8 -0.8951 0.5168 2.3411   -0.8951 0.5168 2.3411
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 H6 H7 H8
C1 1.5181 1.9710 1.9710 1.9710 2.1493 2.1493 2.1493
C2 1.5181 2.8637 2.8637 2.8637 1.0966 1.0966 1.0966
Br3 1.9710 2.8637 3.2154 3.2154 3.8521 3.0137 3.0137
Br4 1.9710 2.8637 3.2154 3.2154 3.0137 3.0137 3.8521
Br5 1.9710 2.8637 3.2154 3.2154 3.0137 3.8521 3.0137
H6 2.1493 1.0966 3.8521 3.0137 3.0137 1.7902 1.7902
H7 2.1493 1.0966 3.0137 3.0137 3.8521 1.7902 1.7902
H8 2.1493 1.0966 3.0137 3.8521 3.0137 1.7902 1.7902
Maximum atom distance is 3.8521Å between atoms Br3 and H6.
picture of 1,1,1-tribromoethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Br3 109.636 C2 C1 Br4 109.636
C2 C1 Br5 109.636 Br3 C1 Br4 109.306
Br3 C1 Br5 109.306 Br4 C1 Br5 109.306
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.520 C1 C2 H7 109.520
C1 C2 H8 109.520 H6 C2 H7 109.422
H6 C2 H8 109.422 H7 C2 H8 109.422

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