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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8662 0.4875 0.0000   0.4389 -0.8917 0.0000
C2 0.6457 0.4331 0.0000   -0.7775 0.0077 0.0000
Cl3 -1.5554 -1.1393 0.0000   1.9271 0.0605 0.0000
H4 -1.1974 1.0143 0.8925   0.4143 -1.5135 0.8925
H5 -1.1974 1.0143 -0.8925   0.4143 -1.5135 -0.8925
F6 1.1170 1.6843 0.0000   -1.8736 -0.7580 0.0000
F7 1.1170 -0.1858 1.0767   -0.8164 0.7847 1.0767
F8 1.1170 -0.1858 -1.0767   -0.8164 0.7847 -1.0767
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5129 1.7668 1.0880 1.0880 2.3164 2.3549 2.3549
C2 1.5129 2.7051 2.1287 2.1287 1.3370 1.3283 1.3283
Cl3 1.7668 2.7051 2.3585 2.3585 3.8878 3.0349 3.0349
H4 1.0880 2.1287 2.3585 1.7850 2.5694 2.6135 3.2671
H5 1.0880 2.1287 2.3585 1.7850 2.5694 3.2671 2.6135
F6 2.3164 1.3370 3.8878 2.5694 2.5694 2.1579 2.1579
F7 2.3549 1.3283 3.0349 2.6135 3.2671 2.1579 2.1534
F8 2.3549 1.3283 3.0349 3.2671 2.6135 2.1579 2.1534
Maximum atom distance is 3.8878Å 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 108.581 C1 C2 F7 111.798
C1 C2 F8 111.798 C2 C1 Cl3 110.904
F6 C2 F7 108.116 F6 C2 F8 108.116
F7 C2 F8 108.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.761 C2 C1 H5 108.761
Cl3 C1 H4 109.090 Cl3 C1 H5 109.090
H4 C1 H5 110.228

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