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 CH3Cl (Methyl chloride) 1A1 C3V

1910171554
InChI=1S/CH3Cl/c1-2/h1H3 INChIKey=NEHMKBQYUWJMIP-UHFFFAOYSA-N

CCSD=FULL/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 -1.1277   -1.1277 0.0000 0.0000
Cl2 0.0000 0.0000 0.6589   0.6589 0.0000 0.0000
H3 0.0000 1.0332 -1.4781   -1.4781 0.9241 0.4620
H4 0.8947 -0.5166 -1.4781   -1.4781 -0.8622 0.5693
H5 -0.8947 -0.5166 -1.4781   -1.4781 -0.0619 -1.0313
Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C1 1.7866 1.0909 1.0909 1.0909
Cl2 1.7866 2.3736 2.3736 2.3736
H3 1.0909 2.3736 1.7895 1.7895
H4 1.0909 2.3736 1.7895 1.7895
H5 1.0909 2.3736 1.7895 1.7895
Maximum atom distance is 2.3736Å between atoms Cl2 and H4.
picture of Methyl chloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 H3 108.732 Cl2 C1 H4 108.732
Cl2 C1 H5 108.732 H3 C1 H4 110.200
H3 C1 H5 110.200 H4 C1 H5 110.200

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