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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/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 0.4527   0.0000 0.0000 0.4527
C2 0.0000 0.0000 1.9724   0.0000 0.0000 1.9724
Br3 0.0000 1.8244 -0.2055   0.0000 1.8244 -0.2055
Br4 1.5800 -0.9122 -0.2055   1.5800 -0.9122 -0.2055
Br5 -1.5800 -0.9122 -0.2055   -1.5800 -0.9122 -0.2055
H6 0.0000 -1.0369 2.3407   0.0000 -1.0369 2.3407
H7 0.8980 0.5185 2.3407   0.8980 0.5185 2.3407
H8 -0.8980 0.5185 2.3407   -0.8980 0.5185 2.3407
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 H6 H7 H8
C1 1.5197 1.9395 1.9395 1.9395 2.1540 2.1540 2.1540
C2 1.5197 2.8410 2.8410 2.8410 1.1004 1.1004 1.1004
Br3 1.9395 2.8410 3.1599 3.1599 3.8302 2.9991 2.9991
Br4 1.9395 2.8410 3.1599 3.1599 2.9991 2.9991 3.8302
Br5 1.9395 2.8410 3.1599 3.1599 2.9991 3.8302 2.9991
H6 2.1540 1.1004 3.8302 2.9991 2.9991 1.7960 1.7960
H7 2.1540 1.1004 2.9991 2.9991 3.8302 1.7960 1.7960
H8 2.1540 1.1004 2.9991 3.8302 2.9991 1.7960 1.7960
Maximum atom distance is 3.8302Å 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 109.838 C2 C1 Br4 109.838
C2 C1 Br5 109.838 Br3 C1 Br4 109.102
Br3 C1 Br5 109.102 Br4 C1 Br5 109.102
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.557 C1 C2 H7 109.557
C1 C2 H8 109.557 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.