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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3632 0.1890 0.0000   -0.4092 0.0139 0.0000
C2 -1.1577 0.2438 0.0000   0.8884 -0.7813 0.0000
F3 0.8446 1.4515 0.0000   -1.4489 -0.8490 0.0000
F4 0.8446 -0.4381 1.0855   -0.5202 0.7967 1.0855
F5 0.8446 -0.4381 -1.0855   -0.5202 0.7967 -1.0855
F6 -1.6732 -1.0346 0.0000   1.9657 0.0787 0.0000
H7 -1.4893 0.7688 0.8967   0.9192 -1.4015 0.8967
H8 -1.4893 0.7688 -0.8967   0.9192 -1.4015 -0.8967
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 H7 H8
C1 1.5219 1.3512 1.3429 1.3429 2.3757 2.1382 2.1382
C2 1.5219 2.3383 2.3775 2.3775 1.3785 1.0907 1.0907
F3 1.3512 2.3383 2.1792 2.1792 3.5384 2.5918 2.5918
F4 1.3429 2.3775 2.1792 2.1711 2.8060 2.6343 3.2914
F5 1.3429 2.3775 2.1792 2.1711 2.8060 3.2914 2.6343
F6 2.3757 1.3785 3.5384 2.8060 2.8060 2.0225 2.0225
H7 2.1382 1.0907 2.5918 2.6343 3.2914 2.0225 1.7933
H8 2.1382 1.0907 2.5918 3.2914 2.6343 2.0225 1.7933
Maximum atom distance is 3.5384Å 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 109.894 C2 C1 F3 108.810
C2 C1 F4 112.030 C2 C1 F5 112.030
F3 C1 F4 107.974 F3 C1 F5 107.974
F4 C1 F5 107.868
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.734 C1 C2 H8 108.734
F6 C2 H7 109.435 F6 C2 H8 109.435
H7 C2 H8 110.594

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