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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8613 0.4874 0.0000   0.4438 -0.8846 0.0000
C2 0.6479 0.4263 0.0000   -0.7756 0.0069 0.0000
Cl3 -1.5746 -1.1277 0.0000   1.9359 0.0594 0.0000
H4 -1.1839 1.0175 0.8896   0.4164 -1.5045 0.8896
H5 -1.1839 1.0175 -0.8896   0.4164 -1.5045 -0.8896
F6 1.1265 1.6813 0.0000   -1.8722 -0.7688 0.0000
F7 1.1265 -0.1932 1.0799   -0.8279 0.7880 1.0799
F8 1.1265 -0.1932 -1.0799   -0.8279 0.7880 -1.0799
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5105 1.7656 1.0846 1.0846 2.3189 2.3625 2.3625
C2 1.5105 2.7120 2.1205 2.1205 1.3432 1.3338 1.3338
Cl3 1.7656 2.7120 2.3550 2.3550 3.8970 3.0554 3.0554
H4 1.0846 2.1205 2.3550 1.7791 2.5632 2.6154 3.2685
H5 1.0846 2.1205 2.3550 1.7791 2.5632 3.2685 2.6154
F6 2.3189 1.3432 3.8970 2.5632 2.5632 2.1634 2.1634
F7 2.3625 1.3338 3.0554 2.6154 3.2685 2.1634 2.1599
F8 2.3625 1.3338 3.0554 3.2685 2.6154 2.1634 2.1599
Maximum atom distance is 3.8970Å 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 108.556 C1 C2 F7 112.166
C1 C2 F8 112.166 C2 C1 Cl3 111.509
F6 C2 F7 107.827 F6 C2 F8 107.827
F7 C2 F8 108.123
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.478 C2 C1 H5 108.478
Cl3 C1 H4 109.083 Cl3 C1 H5 109.083
H4 C1 H5 110.203

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