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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8580 0.5023 0.0000   0.3984 -0.9109 0.0000
C2 0.6715 0.4289 0.0000   -0.7953 0.0482 0.0000
Cl3 -1.6312 -1.1417 0.0000   1.9907 -0.0364 0.0000
H4 -1.1902 1.0353 0.8990   0.3534 -1.5373 0.8990
H5 -1.1902 1.0353 -0.8990   0.3534 -1.5373 -0.8990
F6 1.1566 1.7116 0.0000   -1.9422 -0.7036 0.0000
F7 1.1566 -0.2030 1.1018   -0.8159 0.8446 1.1018
F8 1.1566 -0.2030 -1.1018   -0.8159 0.8446 -1.1018
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5313 1.8167 1.0966 1.0966 2.3497 2.4021 2.4021
C2 1.5313 2.7873 2.1544 2.1544 1.3713 1.3597 1.3597
Cl3 1.8167 2.7873 2.3962 2.3962 3.9891 3.1412 3.1412
H4 1.0966 2.1544 2.3962 1.7980 2.6025 2.6612 3.3233
H5 1.0966 2.1544 2.3962 1.7980 2.6025 3.3233 2.6612
F6 2.3497 1.3713 3.9891 2.6025 2.6025 2.2090 2.2090
F7 2.4021 1.3597 3.1412 2.6612 3.3233 2.2090 2.2037
F8 2.4021 1.3597 3.1412 3.3233 2.6612 2.2090 2.2037
Maximum atom distance is 3.9891Å 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 107.974 C1 C2 F7 112.251
C1 C2 F8 112.251 C2 C1 Cl3 112.442
F6 C2 F7 107.966 F6 C2 F8 107.966
F7 C2 F8 108.263
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.015 C2 C1 H5 109.015
Cl3 C1 H4 108.115 Cl3 C1 H5 108.115
H4 C1 H5 110.124

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