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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3402 0.0056 0.0000   0.3397 0.0184 0.0000
C2 -0.8137 1.4338 0.0000   0.9127 -1.3728 0.0000
Cl3 1.4342 -0.1321 0.0000   -1.4399 0.0307 0.0000
F4 -0.8137 -0.6504 1.0903   0.7658 0.7062 1.0903
F5 -0.8137 -0.6504 -1.0903   0.7658 0.7062 -1.0903
H6 -1.9085 1.4228 0.0000   2.0041 -1.2847 0.0000
H7 -0.4513 1.9471 0.8941   0.5874 -1.9104 0.8941
H8 -0.4513 1.9471 -0.8941   0.5874 -1.9104 -0.8941
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C1 1.5047 1.7797 1.3576 1.3576 2.1138 2.1404 2.1404
C2 1.5047 2.7395 2.3521 2.3521 1.0949 1.0929 1.0929
Cl3 1.7797 2.7395 2.5515 2.5515 3.6866 2.9457 2.9457
F4 1.3576 2.3521 2.5515 2.1805 2.5856 2.6300 3.2888
F5 1.3576 2.3521 2.5515 2.1805 2.5856 3.2888 2.6300
H6 2.1138 1.0949 3.6866 2.5856 2.5856 1.7883 1.7883
H7 2.1404 1.0929 2.9457 2.6300 3.2888 1.7883 1.7883
H8 2.1404 1.0929 2.9457 3.2888 2.6300 1.7883 1.7883
Maximum atom distance is 3.6866Å 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 112.779 C2 C1 F4 110.417
C2 C1 F5 110.417 Cl3 C1 F4 108.082
Cl3 C1 F5 108.082 F4 C1 F5 106.845
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.767 C1 C2 H7 109.965
C1 C2 H8 109.965 H6 C2 H7 109.655
H6 C2 H8 109.655 H7 C2 H8 109.805

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