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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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8475 0.4896 0.0000   0.4366 -0.8760 0.0000
C2 0.6609 0.4212 0.0000   -0.7836 0.0134 0.0000
Cl3 -1.5958 -1.1186 0.0000   1.9481 0.0522 0.0000
H4 -1.1708 1.0153 0.8827   0.4161 -1.4928 0.8827
H5 -1.1708 1.0153 -0.8827   0.4161 -1.4928 -0.8827
F6 1.1330 1.6545 0.0000   -1.8579 -0.7546 0.0000
F7 1.1330 -0.1872 1.0626   -0.8415 0.7814 1.0626
F8 1.1330 -0.1872 -1.0626   -0.8415 0.7814 -1.0626
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5100 1.7738 1.0771 1.0771 2.2977 2.3473 2.3473
C2 1.5100 2.7320 2.1183 2.1183 1.3205 1.3123 1.3123
Cl3 1.7738 2.7320 2.3480 2.3480 3.8905 3.0729 3.0729
H4 1.0771 2.1183 2.3480 1.7655 2.5486 2.6049 3.2462
H5 1.0771 2.1183 2.3480 1.7655 2.5486 3.2462 2.6049
F6 2.2977 1.3205 3.8905 2.5486 2.5486 2.1263 2.1263
F7 2.3473 1.3123 3.0729 2.6049 3.2462 2.1263 2.1251
F8 2.3473 1.3123 3.0729 3.2462 2.6049 2.1263 2.1251
Maximum atom distance is 3.8905Å 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 108.350 C1 C2 F7 112.356
C1 C2 F8 112.356 C2 C1 Cl3 112.354
F6 C2 F7 107.724 F6 C2 F8 107.724
F7 C2 F8 108.131
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.779 C2 C1 H5 108.779
Cl3 C1 H4 108.415 Cl3 C1 H5 108.415
H4 C1 H5 110.088

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