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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

B3LYPultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3539 0.0001 0.0000   0.3527 0.0291 0.0000
C2 -0.8171 1.4377 0.0000   0.9331 -1.3653 0.0000
Cl3 1.4437 -0.1302 0.0000   -1.4495 0.0105 0.0000
F4 -0.8171 -0.6527 1.0855   0.7604 0.7180 1.0855
F5 -0.8171 -0.6527 -1.0855   0.7604 0.7180 -1.0855
H6 -1.9068 1.4432 0.0000   2.0195 -1.2807 0.0000
H7 -0.4508 1.9460 0.8878   0.6100 -1.9021 0.8878
H8 -0.4508 1.9460 -0.8878   0.6100 -1.9021 -0.8878
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C1 1.5104 1.8023 1.3487 1.3487 2.1199 2.1410 2.1410
C2 1.5104 2.7513 2.3554 2.3554 1.0896 1.0866 1.0866
Cl3 1.8023 2.7513 2.5618 2.5618 3.7015 2.9475 2.9475
F4 1.3487 2.3554 2.5618 2.1710 2.5997 2.6318 3.2835
F5 1.3487 2.3554 2.5618 2.1710 2.5997 3.2835 2.6318
H6 2.1199 1.0896 3.7015 2.5997 2.5997 1.7779 1.7779
H7 2.1410 1.0866 2.9475 2.6318 3.2835 1.7779 1.7755
H8 2.1410 1.0866 2.9475 3.2835 2.6318 1.7779 1.7755
Maximum atom distance is 3.7015Å 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 112.008 C2 C1 F4 110.814
C2 C1 F5 110.814 Cl3 C1 F4 107.912
Cl3 C1 F5 107.912 F4 C1 F5 107.189
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.150 C1 C2 H7 109.987
C1 C2 H8 109.987 H6 C2 H7 109.560
H6 C2 H8 109.560 H7 C2 H8 109.575

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