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Geometry for CH3CF2Cl (1-Chloro-1,1-Difluoroethane) 1A' CS

1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-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 -0.3565 0.0003 0.0000   0.3554 0.0277 0.0000
C2 -0.8150 1.4336 0.0000   0.9250 -1.3652 0.0000
Cl3 1.4414 -0.1295 0.0000   -1.4471 0.0159 0.0000
F4 -0.8150 -0.6519 1.0857   0.7613 0.7139 1.0857
F5 -0.8150 -0.6519 -1.0857   0.7613 0.7139 -1.0857
H6 -1.9092 1.4423 0.0000   2.0165 -1.2879 0.0000
H7 -0.4481 1.9451 0.8916   0.5994 -1.9040 0.8916
H8 -0.4481 1.9451 -0.8916   0.5994 -1.9040 -0.8916
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C1 1.5049 1.8026 1.3470 1.3470 2.1190 2.1415 2.1415
C2 1.5049 2.7449 2.3512 2.3512 1.0942 1.0915 1.0915
Cl3 1.8026 2.7449 2.5579 2.5579 3.7009 2.9444 2.9444
F4 1.3470 2.3512 2.5579 2.1714 2.6003 2.6300 3.2847
F5 1.3470 2.3512 2.5579 2.1714 2.6003 3.2847 2.6300
H6 2.1190 1.0942 3.7009 2.6003 2.6003 1.7841 1.7841
H7 2.1415 1.0915 2.9444 2.6300 3.2847 1.7841 1.7833
H8 2.1415 1.0915 2.9444 3.2847 2.6300 1.7841 1.7833
Maximum atom distance is 3.7009Å between atoms Cl3 and H6.
picture of 1-Chloro-1,1-Difluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Cl3 111.865 C2 C1 F4 110.946
C2 C1 F5 110.946 Cl3 C1 F4 107.736
Cl3 C1 F5 107.736 F4 C1 F5 107.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.189 C1 C2 H7 110.117
C1 C2 H8 110.117 H6 C2 H7 109.419
H6 C2 H8 109.419 H7 C2 H8 109.555

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