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Geometry for CH3CCl3 (Ethane, 1,1,1-trichloro-) 1A1 C3V

1910171554
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 INChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N

MP2/CEP-121G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.8166   0.0000 0.0000 1.8166
C2 0.0000 0.0000 0.2732   0.0000 0.0000 0.2732
H3 0.0000 -1.0372 2.1821   -1.0372 0.0000 2.1821
H4 0.8982 0.5186 2.1821   0.5186 0.8982 2.1821
H5 -0.8982 0.5186 2.1821   0.5186 -0.8982 2.1821
Cl6 0.0000 1.7653 -0.3742   1.7653 -0.0000 -0.3742
Cl7 -1.5288 -0.8826 -0.3742   -0.8826 -1.5288 -0.3742
Cl8 1.5288 -0.8826 -0.3742   -0.8826 1.5288 -0.3742
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 Cl6 Cl7 Cl8
C1 1.5434 1.0997 1.0997 1.0997 2.8135 2.8135 2.8135
C2 1.5434 2.1724 2.1724 2.1724 1.8803 1.8803 1.8803
H3 1.0997 2.1724 1.7964 1.7964 3.7932 2.9826 2.9826
H4 1.0997 2.1724 1.7964 1.7964 2.9826 3.7932 2.9826
H5 1.0997 2.1724 1.7964 1.7964 2.9826 2.9826 3.7932
Cl6 2.8135 1.8803 3.7932 2.9826 2.9826 3.0576 3.0576
Cl7 2.8135 1.8803 2.9826 3.7932 2.9826 3.0576 3.0576
Cl8 2.8135 1.8803 2.9826 2.9826 3.7932 3.0576 3.0576
Maximum atom distance is 3.7932Å between atoms H3 and Cl6.
picture of Ethane, 1,1,1-trichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 110.140 C1 C2 Cl7 110.140
C1 C2 Cl8 110.140 Cl6 C2 Cl7 108.794
Cl6 C2 Cl8 108.794 Cl7 C2 Cl8 108.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 109.413 C2 C1 H4 109.413
C2 C1 H5 109.413 H3 C1 H4 109.530
H3 C1 H5 109.530 H4 C1 H5 109.530

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