return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

HF/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4520   0.0000 -0.0000 0.4520
C2 0.0000 0.0000 1.9703   0.0000 -0.0000 1.9703
Br3 0.0000 1.8283 -0.2050   1.8283 0.0000 -0.2050
Br4 1.5834 -0.9142 -0.2050   -0.9142 1.5834 -0.2050
Br5 -1.5834 -0.9142 -0.2050   -0.9142 -1.5834 -0.2050
H6 0.0000 -1.0180 2.3320   -1.0180 -0.0000 2.3320
H7 0.8817 0.5090 2.3320   0.5090 0.8817 2.3320
H8 -0.8817 0.5090 2.3320   0.5090 -0.8817 2.3320
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 H6 H7 H8
C1 1.5183 1.9428 1.9428 1.9428 2.1379 2.1379 2.1379
C2 1.5183 2.8416 2.8416 2.8416 1.0804 1.0804 1.0804
Br3 1.9428 2.8416 3.1667 3.1667 3.8129 2.9924 2.9924
Br4 1.9428 2.8416 3.1667 3.1667 2.9924 2.9924 3.8129
Br5 1.9428 2.8416 3.1667 3.1667 2.9924 3.8129 2.9924
H6 2.1379 1.0804 3.8129 2.9924 2.9924 1.7633 1.7633
H7 2.1379 1.0804 2.9924 2.9924 3.8129 1.7633 1.7633
H8 2.1379 1.0804 2.9924 3.8129 2.9924 1.7633 1.7633
Maximum atom distance is 3.8129Å 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 109.767 C2 C1 Br4 109.767
C2 C1 Br5 109.767 Br3 C1 Br4 109.174
Br3 C1 Br5 109.174 Br4 C1 Br5 109.174
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 109.385

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