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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

HSEh1PBE/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4454   0.0000 0.0000 0.4454
C2 0.0000 0.0000 1.9576   0.0000 0.0000 1.9576
Br3 0.0000 1.8067 -0.2037   1.8067 -0.0000 -0.2037
Br4 1.5646 -0.9033 -0.2037   -0.9033 1.5646 -0.2037
Br5 -1.5646 -0.9033 -0.2037   -0.9033 -1.5646 -0.2037
H6 0.0000 -1.0296 2.3234   -1.0296 0.0000 2.3234
H7 0.8917 0.5148 2.3234   0.5148 0.8917 2.3234
H8 -0.8917 0.5148 2.3234   0.5148 -0.8917 2.3234
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 H6 H7 H8
C1 1.5122 1.9197 1.9197 1.9197 2.1417 2.1417 2.1417
C2 1.5122 2.8170 2.8170 2.8170 1.0927 1.0927 1.0927
Br3 1.9197 2.8170 3.1293 3.1293 3.7988 2.9749 2.9749
Br4 1.9197 2.8170 3.1293 3.1293 2.9749 2.9749 3.7988
Br5 1.9197 2.8170 3.1293 3.1293 2.9749 3.7988 2.9749
H6 2.1417 1.0927 3.7988 2.9749 2.9749 1.7834 1.7834
H7 2.1417 1.0927 2.9749 2.9749 3.7988 1.7834 1.7834
H8 2.1417 1.0927 2.9749 3.7988 2.9749 1.7834 1.7834
Maximum atom distance is 3.7988Å between atoms Br4 and H8.
picture of 1,1,1-tribromoethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Br3 109.761 C2 C1 Br4 109.761
C2 C1 Br5 109.761 Br3 C1 Br4 109.180
Br3 C1 Br5 109.180 Br4 C1 Br5 109.180
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.556 C1 C2 H7 109.556
C1 C2 H8 109.556 H6 C2 H7 109.386
H6 C2 H8 109.386 H7 C2 H8 109.386

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