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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

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3900 0.2049 0.0000   -0.4398 0.0250 0.0000
C2 -1.2232 0.2248 0.0000   0.9330 -0.8223 0.0000
F3 0.8818 1.5076 0.0000   -1.5320 -0.8387 0.0000
F4 0.8818 -0.4466 1.1268   -0.5261 0.8368 1.1268
F5 0.8818 -0.4466 -1.1268   -0.5261 0.8368 -1.1268
F6 -1.7439 -1.0758 0.0000   2.0489 0.0248 0.0000
H7 -1.5572 0.7875 0.9046   0.9297 -1.4767 0.9046
H8 -1.5572 0.7875 -0.9046   0.9297 -1.4767 -0.9046
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.6133 1.3924 1.3914 1.3914 2.4887 2.2246 2.2246
C2 1.6133 2.4650 2.4802 2.4802 1.4010 1.1164 1.1164
F3 1.3924 2.4650 2.2558 2.2558 3.6835 2.6991 2.6991
F4 1.3914 2.4802 2.2558 2.2537 2.9257 2.7424 3.4056
F5 1.3914 2.4802 2.2558 2.2537 2.9257 3.4056 2.7424
F6 2.4887 1.4010 3.6835 2.9257 2.9257 2.0797 2.0797
H7 2.2246 1.1164 2.6991 2.7424 3.4056 2.0797 1.8092
H8 2.2246 1.1164 2.6991 3.4056 2.7424 2.0797 1.8092
Maximum atom distance is 3.6835Å 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 111.112 C2 C1 F3 109.978
C2 C1 F4 111.052 C2 C1 F5 111.052
F3 C1 F4 108.253 F3 C1 F5 108.253
F4 C1 F5 108.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 107.779 C1 C2 H8 107.779
F6 C2 H7 110.898 F6 C2 H8 110.898
H7 C2 H8 108.239

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