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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3657 0.1887 0.0000   0.4113 -0.0125 0.0000
C2 -1.1618 0.2459 0.0000   -0.8965 0.7788 0.0000
F3 0.8498 1.4590 0.0000   1.4510 0.8633 0.0000
F4 0.8498 -0.4430 1.0917   0.5280 -0.7998 1.0917
F5 0.8498 -0.4430 -1.0917   0.5280 -0.7998 -1.0917
F6 -1.6865 -1.0344 0.0000   -1.9765 -0.0861 0.0000
H7 -1.4943 0.7729 0.8999   -0.9315 1.4009 0.8999
H8 -1.4943 0.7729 -0.8999   -0.9315 1.4009 -0.8999
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5285 1.3594 1.3510 1.3510 2.3890 2.1472 2.1472
C2 1.5285 2.3491 2.3902 2.3902 1.3836 1.0946 1.0946
F3 1.3594 2.3491 2.1931 2.1931 3.5566 2.6029 2.6029
F4 1.3510 2.3902 2.1931 2.1834 2.8238 2.6476 3.3075
F5 1.3510 2.3902 2.1931 2.1834 2.8238 3.3075 2.6476
F6 2.3890 1.3836 3.5566 2.8238 2.8238 2.0281 2.0281
H7 2.1472 1.0946 2.6029 2.6476 3.3075 2.0281 1.7998
H8 2.1472 1.0946 2.6029 3.3075 2.6476 2.0281 1.7998
Maximum atom distance is 3.5566Å 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 110.139 C2 C1 F3 108.717
C2 C1 F4 112.059 C2 C1 F5 112.059
F3 C1 F4 108.020 F3 C1 F5 108.020
F4 C1 F5 107.813
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.757 C1 C2 H8 108.757
F6 C2 H7 109.290 F6 C2 H8 109.290
H7 C2 H8 110.598

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