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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

BLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3547 0.1930 0.0000   -0.4037 0.0095 0.0000
C2 -1.1639 0.2618 0.0000   0.8786 -0.8070 0.0000
F3 0.8594 1.5131 0.0000   -1.4991 -0.8835 0.0000
F4 0.8594 -0.4594 1.1327   -0.5161 0.8266 1.1327
F5 0.8594 -0.4594 -1.1327   -0.5161 0.8266 -1.1327
F6 -1.7046 -1.0727 0.0000   2.0125 0.0805 0.0000
H7 -1.5032 0.7886 0.9031   0.9102 -1.4328 0.9031
H8 -1.5032 0.7886 -0.9031   0.9102 -1.4328 -0.9031
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5202 1.4133 1.4012 1.4012 2.4172 2.1500 2.1500
C2 1.5202 2.3789 2.4283 2.4283 1.4399 1.0992 1.0992
F3 1.4133 2.3789 2.2746 2.2746 3.6415 2.6311 2.6311
F4 1.4012 2.4283 2.2746 2.2654 2.8694 2.6818 3.3592
F5 1.4012 2.4283 2.2746 2.2654 2.8694 3.3592 2.6818
F6 2.4172 1.4399 3.6415 2.8694 2.8694 2.0786 2.0786
H7 2.1500 1.0992 2.6311 2.6818 3.3592 2.0786 1.8063
H8 2.1500 1.0992 2.6311 3.3592 2.6818 2.0786 1.8063
Maximum atom distance is 3.6415Å 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 109.460 C2 C1 F3 108.324
C2 C1 F4 112.387 C2 C1 F5 112.387
F3 C1 F4 107.835 F3 C1 F5 107.835
F4 C1 F5 107.882
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.274 C1 C2 H8 109.274
F6 C2 H7 109.161 F6 C2 H8 109.161
H7 C2 H8 110.494

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