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Geometry for CF3CH2F (1,1,1,2-tetrafluoroethane) 1A' CS

1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3982 0.2054 0.0000   -0.4476 0.0208 0.0000
C2 -1.2355 0.2238 0.0000   0.9588 -0.8107 0.0000
F3 0.8886 1.5220 0.0000   -1.5297 -0.8752 0.0000
F4 0.8886 -0.4525 1.1378   -0.5441 0.8356 1.1378
F5 0.8886 -0.4525 -1.1378   -0.5441 0.8356 -1.1378
F6 -1.7602 -1.0791 0.0000   2.0639 0.0564 0.0000
H7 -1.5630 0.7918 0.9056   0.9591 -1.4664 0.9056
H8 -1.5630 0.7918 -0.9056   0.9591 -1.4664 -0.9056
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.6338 1.4049 1.4028 1.4028 2.5117 2.2384 2.2384
C2 1.6338 2.4893 2.5027 2.5027 1.4046 1.1181 1.1181
F3 1.4049 2.4893 2.2788 2.2788 3.7123 2.7136 2.7136
F4 1.4028 2.5027 2.2788 2.2756 2.9501 2.7591 3.4256
F5 1.4028 2.5027 2.2788 2.2756 2.9501 3.4256 2.7591
F6 2.5117 1.4046 3.7123 2.9501 2.9501 2.0879 2.0879
H7 2.2384 1.1181 2.7136 2.7591 3.4256 2.0879 1.8113
H8 2.2384 1.1181 2.7136 3.4256 2.7591 2.0879 1.8113
Maximum atom distance is 3.7123Å between atoms F3 and F6.
picture of 1,1,1,2-tetrafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 111.289 C2 C1 F3 109.782
C2 C1 F4 110.783 C2 C1 F5 110.783
F3 C1 F4 108.510 F3 C1 F5 108.510
F4 C1 F5 108.406
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 107.379 C1 C2 H8 107.379
F6 C2 H7 111.209 F6 C2 H8 111.209
H7 C2 H8 108.192

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