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

wB97X-D/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4558   0.0000 0.0000 0.4558
H2 0.0000 0.0000 1.5377   0.0000 0.0000 1.5377
Cl3 0.0000 1.6945 -0.0838   1.6945 0.0000 -0.0838
Cl4 1.4675 -0.8473 -0.0838   -0.8473 1.4675 -0.0838
Cl5 -1.4675 -0.8473 -0.0838   -0.8473 -1.4675 -0.0838
Atom - Atom Distances (Å)
  C1 H2 Cl3 Cl4 Cl5
C1 1.0820 1.7783 1.7783 1.7783
H2 1.0820 2.3454 2.3454 2.3454
Cl3 1.7783 2.3454 2.9350 2.9350
Cl4 1.7783 2.3454 2.9350 2.9350
Cl5 1.7783 2.3454 2.9350 2.9350
Maximum atom distance is 2.9350Å between atoms Cl4 and Cl5.
picture of Chloroform
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl3 C1 Cl4 111.218 Cl3 C1 Cl5 111.218
Cl4 C1 Cl5 111.218
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Cl3 107.662 H2 C1 Cl4 107.662
H2 C1 Cl5 107.662

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