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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3568 0.1990 0.0000   -0.4085 0.0084 0.0000
C2 -1.1539 0.2319 0.0000   0.8789 -0.7828 0.0000
F3 0.8254 1.4493 0.0000   -1.4442 -0.8343 0.0000
F4 0.8254 -0.4257 1.0762   -0.4975 0.7842 1.0762
F5 0.8254 -0.4257 -1.0762   -0.4975 0.7842 -1.0762
F6 -1.6124 -1.0529 0.0000   1.9234 0.0947 0.0000
H7 -1.4952 0.7545 0.8950   0.9096 -1.4062 0.8950
H8 -1.4952 0.7545 -0.8950   0.9096 -1.4062 -0.8950
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5111 1.3352 1.3297 1.3297 2.3334 2.1306 2.1306
C2 1.5111 2.3237 2.3469 2.3469 1.3641 1.0912 1.0912
F3 1.3352 2.3237 2.1619 2.1619 3.4934 2.5824 2.5824
F4 1.3297 2.3469 2.1619 2.1524 2.7376 2.6097 3.2655
F5 1.3297 2.3469 2.1619 2.1524 2.7376 3.2655 2.6097
F6 2.3334 1.3641 3.4934 2.7376 2.7376 2.0203 2.0203
H7 2.1306 1.0912 2.5824 2.6097 3.2655 2.0203 1.7900
H8 2.1306 1.0912 2.5824 3.2655 2.6097 2.0203 1.7900
Maximum atom distance is 3.4934Å 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 108.394 C2 C1 F3 109.297
C2 C1 F4 111.255 C2 C1 F5 111.255
F3 C1 F4 108.437 F3 C1 F5 108.437
F4 C1 F5 108.072
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.851 C1 C2 H8 108.851
F6 C2 H7 110.243 F6 C2 H8 110.243
H7 C2 H8 110.211

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