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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

wB97X-D/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8536 0.4893 0.0000   0.4326 -0.8837 0.0000
C2 0.6682 0.4250 0.0000   -0.7916 0.0226 0.0000
Cl3 -1.6012 -1.1249 0.0000   1.9565 0.0340 0.0000
H4 -1.1815 1.0242 0.8918   0.4043 -1.5105 0.8918
H5 -1.1815 1.0242 -0.8918   0.4043 -1.5105 -0.8918
F6 1.1369 1.6832 0.0000   -1.8850 -0.7566 0.0000
F7 1.1369 -0.1978 1.0829   -0.8306 0.8010 1.0829
F8 1.1369 -0.1978 -1.0829   -0.8306 0.8010 -1.0829
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5232 1.7789 1.0903 1.0903 2.3211 2.3679 2.3679
C2 1.5232 2.7482 2.1391 2.1391 1.3426 1.3342 1.3342
Cl3 1.7789 2.7482 2.3643 2.3643 3.9220 3.0869 3.0869
H4 1.0903 2.1391 2.3643 1.7835 2.5699 2.6276 3.2813
H5 1.0903 2.1391 2.3643 1.7835 2.5699 3.2813 2.6276
F6 2.3211 1.3426 3.9220 2.5699 2.5699 2.1704 2.1704
F7 2.3679 1.3342 3.0869 2.6276 3.2813 2.1704 2.1658
F8 2.3679 1.3342 3.0869 3.2813 2.6276 2.1704 2.1658
Maximum atom distance is 3.9220Å 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 108.009 C1 C2 F7 111.755
C1 C2 F8 111.755 C2 C1 Cl3 112.430
F6 C2 F7 108.349 F6 C2 F8 108.349
F7 C2 F8 108.513
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.730 C2 C1 H5 108.730
Cl3 C1 H4 108.592 Cl3 C1 H5 108.592
H4 C1 H5 109.744

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