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 CHCl3 (Chloroform) 1A1 C3V

1910171554
InChI=1S/CHCl3/c2-1(3)4/h1H INChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N

M06-2X/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4551   0.0000 0.0000 0.4551
H2 0.0000 0.0000 1.5406   0.0000 0.0000 1.5406
Cl3 0.0000 1.6867 -0.0837   0.0000 1.6867 -0.0837
Cl4 1.4607 -0.8433 -0.0837   1.4607 -0.8433 -0.0837
Cl5 -1.4607 -0.8433 -0.0837   -1.4607 -0.8433 -0.0837
Atom - Atom Distances (Å)
  C1 H2 Cl3 Cl4 Cl5
C1 1.0856 1.7706 1.7706 1.7706
H2 1.0856 2.3417 2.3417 2.3417
Cl3 1.7706 2.3417 2.9214 2.9214
Cl4 1.7706 2.3417 2.9214 2.9214
Cl5 1.7706 2.3417 2.9214 2.9214
Maximum atom distance is 2.9214Å between atoms Cl3 and Cl4.
picture of Chloroform
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl3 C1 Cl4 111.168 Cl3 C1 Cl5 111.168
Cl4 C1 Cl5 111.168
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Cl3 107.716 H2 C1 Cl4 107.716
H2 C1 Cl5 107.716

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