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

HSEh1PBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3540 0.0007 0.0000   -0.3530 -0.0268 0.0000
C2 -0.8123 1.4301 0.0000   -0.9210 1.3626 0.0000
Cl3 1.4362 -0.1296 0.0000   1.4420 -0.0176 0.0000
F4 -0.8123 -0.6499 1.0831   -0.7594 -0.7111 1.0831
F5 -0.8123 -0.6499 -1.0831   -0.7594 -0.7111 -1.0831
H6 -1.9051 1.4360 0.0000   -2.0109 1.2836 0.0000
H7 -0.4456 1.9404 0.8907   -0.5950 1.8999 0.8907
H8 -0.4456 1.9404 -0.8907   -0.5950 1.8999 -0.8907
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C1 1.5010 1.7950 1.3441 1.3441 2.1132 2.1364 2.1364
C2 1.5010 2.7365 2.3451 2.3451 1.0928 1.0901 1.0901
Cl3 1.7950 2.7365 2.5495 2.5495 3.6899 2.9359 2.9359
F4 1.3441 2.3451 2.5495 2.1663 2.5919 2.6232 3.2772
F5 1.3441 2.3451 2.5495 2.1663 2.5919 3.2772 2.6232
H6 2.1132 1.0928 3.6899 2.5919 2.5919 1.7827 1.7827
H7 2.1364 1.0901 2.9359 2.6232 3.2772 1.7827 1.7814
H8 2.1364 1.0901 2.9359 3.2772 2.6232 1.7827 1.7814
Maximum atom distance is 3.6899Å 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 111.943 C2 C1 F4 110.907
C2 C1 F5 110.907 Cl3 C1 F4 107.754
Cl3 C1 F5 107.754 F4 C1 F5 107.385
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.086 C1 C2 H7 110.064
C1 C2 H8 110.064 H6 C2 H7 109.506
H6 C2 H8 109.506 H7 C2 H8 109.590

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