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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3610 0.1904 0.0000   0.4080 -0.0121 0.0000
C2 -1.1538 0.2422 0.0000   -0.8849 0.7790 0.0000
F3 0.8394 1.4479 0.0000   1.4436 0.8468 0.0000
F4 0.8394 -0.4350 1.0818   0.5164 -0.7919 1.0818
F5 0.8394 -0.4350 -1.0818   0.5164 -0.7919 -1.0818
F6 -1.6603 -1.0363 0.0000   -1.9553 -0.0844 0.0000
H7 -1.4828 0.7649 0.8959   -0.9139 1.3959 0.8959
H8 -1.4828 0.7649 -0.8959   -0.9139 1.3959 -0.8959
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5157 1.3454 1.3380 1.3380 2.3645 2.1289 2.1289
C2 1.5157 2.3295 2.3668 2.3668 1.3752 1.0881 1.0881
F3 1.3454 2.3295 2.1715 2.1715 3.5242 2.5810 2.5810
F4 1.3380 2.3668 2.1715 2.1635 2.7893 2.6205 3.2777
F5 1.3380 2.3668 2.1715 2.1635 2.7893 3.2777 2.6205
F6 2.3645 1.3752 3.5242 2.7893 2.7893 2.0196 2.0196
H7 2.1289 1.0881 2.5810 2.6205 3.2777 2.0196 1.7918
H8 2.1289 1.0881 2.5810 3.2777 2.6205 2.0196 1.7918
Maximum atom distance is 3.5242Å 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 109.651 C2 C1 F3 108.870
C2 C1 F4 111.920 C2 C1 F5 111.920
F3 C1 F4 108.043 F3 C1 F5 108.043
F4 C1 F5 107.900
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.576 C1 C2 H8 108.576
F6 C2 H7 109.587 F6 C2 H8 109.587
H7 C2 H8 110.839

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