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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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8653 0.4973 0.0000   0.4425 -0.8946 0.0000
C2 0.6465 0.4348 0.0000   -0.7792 -0.0018 0.0000
Cl3 -1.5786 -1.1460 0.0000   1.9494 0.0744 0.0000
H4 -1.1944 1.0234 0.8932   0.4234 -1.5148 0.8932
H5 -1.1944 1.0234 -0.8932   0.4234 -1.5148 -0.8932
F6 1.1310 1.7278 0.0000   -1.9010 -0.8068 0.0000
F7 1.1310 -0.2060 1.1127   -0.8254 0.8002 1.1127
F8 1.1310 -0.2060 -1.1127   -0.8254 0.8002 -1.1127
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5131 1.7915 1.0876 1.0876 2.3451 2.3913 2.3913
C2 1.5131 2.7296 2.1292 2.1292 1.3808 1.3724 1.3724
Cl3 1.7915 2.7296 2.3773 2.3773 3.9499 3.0764 3.0764
H4 1.0876 2.1292 2.3773 1.7865 2.5888 2.6396 3.3080
H5 1.0876 2.1292 2.3773 1.7865 2.5888 3.3080 2.6396
F6 2.3451 1.3808 3.9499 2.5888 2.5888 2.2311 2.2311
F7 2.3913 1.3724 3.0764 2.6396 3.3080 2.2311 2.2255
F8 2.3913 1.3724 3.0764 3.3080 2.6396 2.2311 2.2255
Maximum atom distance is 3.9499Å 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 108.176 C1 C2 F7 111.840
C1 C2 F8 111.840 C2 C1 Cl3 111.098
F6 C2 F7 108.261 F6 C2 F8 108.261
F7 C2 F8 108.344
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.804 C2 C1 H5 108.804
Cl3 C1 H4 108.855 Cl3 C1 H5 108.855
H4 C1 H5 110.426

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