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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3617 0.1908 0.0000   -0.4087 0.0136 0.0000
C2 -1.1539 0.2396 0.0000   0.8834 -0.7800 0.0000
F3 0.8381 1.4509 0.0000   -1.4471 -0.8447 0.0000
F4 0.8381 -0.4368 1.0839   -0.5113 0.7948 1.0839
F5 0.8381 -0.4368 -1.0839   -0.5113 0.7948 -1.0839
F6 -1.6557 -1.0364 0.0000   1.9517 0.0793 0.0000
H7 -1.4871 0.7742 0.8949   0.9078 -1.4096 0.8949
H8 -1.4871 0.7742 -0.8949   0.9078 -1.4096 -0.8949
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5164 1.3471 1.3400 1.3400 2.3613 2.1353 2.1353
C2 1.5164 2.3314 2.3665 2.3665 1.3711 1.0944 1.0944
F3 1.3471 2.3314 2.1768 2.1768 3.5221 2.5817 2.5817
F4 1.3400 2.3665 2.1768 2.1679 2.7844 2.6285 3.2846
F5 1.3400 2.3665 2.1768 2.1679 2.7844 3.2846 2.6285
F6 2.3613 1.3711 3.5221 2.7844 2.7844 2.0267 2.0267
H7 2.1353 1.0944 2.5817 2.6285 3.2846 2.0267 1.7898
H8 2.1353 1.0944 2.5817 3.2846 2.6285 2.0267 1.7898
Maximum atom distance is 3.5221Å 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 109.627 C2 C1 F3 108.866
C2 C1 F4 111.738 C2 C1 F5 111.738
F3 C1 F4 108.202 F3 C1 F5 108.202
F4 C1 F5 107.975
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.667 C1 C2 H8 108.667
F6 C2 H7 110.071 F6 C2 H8 110.071
H7 C2 H8 109.708

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