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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

B97D3/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8533 0.5330 0.0000   0.4199 -0.9143 0.0000
C2 0.6572 0.4513 0.0000   -0.7971 -0.0158 0.0000
Cl3 -1.5992 -1.1973 0.0000   1.9941 0.1213 0.0000
H4 -1.2058 1.0288 0.9042   0.4419 -1.5222 0.9042
H5 -1.2058 1.0288 -0.9042   0.4419 -1.5222 -0.9042
F6 1.1398 1.7560 0.0000   -1.9173 -0.8406 0.0000
F7 1.1398 -0.1896 1.1184   -0.8480 0.7849 1.1184
F8 1.1398 -0.1896 -1.1184   -0.8480 0.7849 -1.1184
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 F6 F7 F8
C1 1.5127 1.8843 1.0898 1.0898 2.3384 2.3969 2.3969
C2 1.5127 2.7945 2.1498 2.1498 1.3911 1.3764 1.3764
Cl3 1.8843 2.7945 2.4348 2.4348 4.0279 3.1254 3.1254
H4 1.0898 2.1498 2.4348 1.8085 2.6169 2.6518 3.3282
H5 1.0898 2.1498 2.4348 1.8085 2.6169 3.3282 2.6518
F6 2.3384 1.3911 4.0279 2.6169 2.6169 2.2442 2.2442
F7 2.3969 1.3764 3.1254 2.6518 3.3282 2.2442 2.2368
F8 2.3969 1.3764 3.1254 3.3282 2.6518 2.2442 2.2368
Maximum atom distance is 4.0279Å 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 106.991 C1 C2 F7 110.859
C1 C2 F8 110.859 C2 C1 Cl3 111.964
F6 C2 F7 109.404 F6 C2 F8 109.404
F7 C2 F8 109.282
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 108.753 C2 C1 H5 108.753
Cl3 C1 H4 108.694 Cl3 C1 H5 108.694
H4 C1 H5 109.971

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