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Geometry for CF3CH2Cl (2,2,2-Trifluoroethyl chloride) 1A' CS

1910171554
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 INChIKey=CYXIKYKBLDZZNW-UHFFFAOYSA-N

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8502 0.4887 0.0000   0.4234 -0.8846 0.0000
C2 0.6602 0.4191 0.0000   -0.7814 0.0289 0.0000
Cl3 -1.6050 -1.1150 0.0000   1.9543 0.0089 0.0000
H4 -1.1710 1.0226 0.8913   0.3851 -1.5062 0.8913
H5 -1.1710 1.0226 -0.8913   0.3851 -1.5062 -0.8913
F6 1.1395 1.6736 0.0000   -1.8874 -0.7329 0.0000
F7 1.1395 -0.1999 1.0789   -0.8254 0.8106 1.0789
F8 1.1395 -0.1999 -1.0789   -0.8254 0.8106 -1.0789
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5120 1.7725 1.0873 1.0873 2.3158 2.3659 2.3659
C2 1.5120 2.7358 2.1241 2.1241 1.3430 1.3331 1.3331
Cl3 1.7725 2.7358 2.3563 2.3563 3.9126 3.0876 3.0876
H4 1.0873 2.1241 2.3563 1.7826 2.5606 2.6207 3.2733
H5 1.0873 2.1241 2.3563 1.7826 2.5606 3.2733 2.6207
F6 2.3158 1.3430 3.9126 2.5606 2.5606 2.1620 2.1620
F7 2.3659 1.3331 3.0876 2.6207 3.2733 2.1620 2.1579
F8 2.3659 1.3331 3.0876 3.2733 2.6207 2.1620 2.1579
Maximum atom distance is 3.9126Å between atoms Cl3 and F6.
picture of 2,2,2-Trifluoroethyl chloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 108.270 C1 C2 F7 112.369
C1 C2 F8 112.369 C2 C1 Cl3 112.560
F6 C2 F7 107.785 F6 C2 F8 107.785
F7 C2 F8 108.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.498 C2 C1 H5 108.498
Cl3 C1 H4 108.582 Cl3 C1 H5 108.582
H4 C1 H5 110.112

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