return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-UHFFFAOYSA-N

CCSD(T)=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3415 0.0051 0.0000   0.3409 0.0203 0.0000
C2 -0.8141 1.4334 0.0000   0.9183 -1.3689 0.0000
Cl3 1.4352 -0.1309 0.0000   -1.4409 0.0240 0.0000
F4 -0.8141 -0.6511 1.0909   0.7635 0.7098 1.0909
F5 -0.8141 -0.6511 -1.0909   0.7635 0.7098 -1.0909
H6 -1.9097 1.4232 0.0000   2.0102 -1.2774 0.0000
H7 -0.4503 1.9462 0.8948   0.5936 -1.9074 0.8948
H8 -0.4503 1.9462 -0.8948   0.5936 -1.9074 -0.8948
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C1 1.5044 1.7818 1.3579 1.3579 2.1143 2.1401 2.1401
C2 1.5044 2.7397 2.3527 2.3527 1.0957 1.0936 1.0936
Cl3 1.7818 2.7397 2.5534 2.5534 3.6883 2.9445 2.9445
F4 1.3579 2.3527 2.5534 2.1817 2.5871 2.6300 3.2896
F5 1.3579 2.3527 2.5534 2.1817 2.5871 3.2896 2.6300
H6 2.1143 1.0957 3.6883 2.5871 2.5871 1.7900 1.7900
H7 2.1401 1.0936 2.9445 2.6300 3.2896 1.7900 1.7896
H8 2.1401 1.0936 2.9445 3.2896 2.6300 1.7900 1.7896
Maximum atom distance is 3.6883Å 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 112.690 C2 C1 F4 110.455
C2 C1 F5 110.455 Cl3 C1 F4 108.066
Cl3 C1 F5 108.066 F4 C1 F5 106.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.778 C1 C2 H7 109.918
C1 C2 H8 109.918 H6 C2 H7 109.695
H6 C2 H8 109.695 H7 C2 H8 109.808

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