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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3659 -0.0013 0.0000   0.3646 0.0306 0.0000
C2 -0.8168 1.4398 0.0000   0.9297 -1.3697 0.0000
Cl3 1.4468 -0.1318 0.0000   -1.4527 0.0153 0.0000
F4 -0.8168 -0.6521 1.0805   0.7618 0.7156 1.0805
F5 -0.8168 -0.6521 -1.0805   0.7618 0.7156 -1.0805
H6 -1.9103 1.4563 0.0000   2.0210 -1.2983 0.0000
H7 -0.4436 1.9455 0.8910   0.5983 -1.9036 0.8910
H8 -0.4436 1.9455 -0.8910   0.5983 -1.9036 -0.8910
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C1 1.5100 1.8174 1.3395 1.3395 2.1236 2.1424 2.1424
C2 1.5100 2.7557 2.3545 2.3545 1.0937 1.0903 1.0903
Cl3 1.8174 2.7557 2.5617 2.5617 3.7138 2.9466 2.9466
F4 1.3395 2.3545 2.5617 2.1609 2.6093 2.6312 3.2823
F5 1.3395 2.3545 2.5617 2.1609 2.6093 3.2823 2.6312
H6 2.1236 1.0937 3.7138 2.6093 2.6093 1.7845 1.7845
H7 2.1424 1.0903 2.9466 2.6312 3.2823 1.7845 1.7820
H8 2.1424 1.0903 2.9466 3.2823 2.6312 1.7845 1.7820
Maximum atom distance is 3.7138Å 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 111.731 C2 C1 F4 110.791
C2 C1 F5 110.791 Cl3 C1 F4 107.823
Cl3 C1 F5 107.823 F4 C1 F5 107.721
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.066 C1 C2 H7 110.098
C1 C2 H8 110.098 H6 C2 H7 109.509
H6 C2 H8 109.509 H7 C2 H8 109.538

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