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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

HF/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7656   0.0000 0.0000 1.7656
C2 0.0000 0.0000 0.2469   0.0000 0.0000 0.2469
H3 0.0000 -1.0214 2.1230   -1.0214 0.0000 2.1230
H4 0.8846 0.5107 2.1230   0.5107 0.8846 2.1230
H5 -0.8846 0.5107 2.1230   0.5107 -0.8846 2.1230
Cl6 0.0000 1.6685 -0.3616   1.6685 0.0000 -0.3616
Cl7 -1.4450 -0.8343 -0.3616   -0.8343 -1.4450 -0.3616
Cl8 1.4450 -0.8343 -0.3616   -0.8343 1.4450 -0.3616
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 Cl6 Cl7 Cl8
C1 1.5187 1.0821 1.0821 1.0821 2.7036 2.7036 2.7036
C2 1.5187 2.1361 2.1361 2.1361 1.7760 1.7760 1.7760
H3 1.0821 2.1361 1.7691 1.7691 3.6618 2.8804 2.8804
H4 1.0821 2.1361 1.7691 1.7691 2.8804 3.6618 2.8804
H5 1.0821 2.1361 1.7691 1.7691 2.8804 2.8804 3.6618
Cl6 2.7036 1.7760 3.6618 2.8804 2.8804 2.8900 2.8900
Cl7 2.7036 1.7760 2.8804 3.6618 2.8804 2.8900 2.8900
Cl8 2.7036 1.7760 2.8804 2.8804 3.6618 2.8900 2.8900
Maximum atom distance is 3.6618Å 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 110.038 C1 C2 Cl7 110.038
C1 C2 Cl8 110.038 Cl6 C2 Cl7 108.899
Cl6 C2 Cl8 108.899 Cl7 C2 Cl8 108.899
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 109.284 C2 C1 H4 109.284
C2 C1 H5 109.284 H3 C1 H4 109.657
H3 C1 H5 109.657 H4 C1 H5 109.657

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