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Geometry for CH3CHF2 (Ethane, 1,1-difluoro-) 1A' CS

1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-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 0.3215 0.1668 0.0000   -0.0525 0.0000 0.3584
C2 -0.8987 1.0431 0.0000   1.3716 0.0000 -0.1198
H3 1.2680 0.7098 0.0000   -0.1649 0.0000 1.4438
F4 0.3215 -0.6523 1.1020   -0.7172 1.1020 -0.1203
F5 0.3215 -0.6523 -1.1020   -0.7172 -1.1020 -0.1203
H6 -1.7934 0.4223 0.0000   1.3907 0.0000 -1.2086
H7 -0.8991 1.6752 0.8867   1.8849 0.8867 0.2492
H8 -0.8991 1.6752 -0.8867   1.8849 -0.8867 0.2492
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5023 1.0912 1.3731 1.3731 2.1303 2.1334 2.1334
C2 1.5023 2.1922 2.3618 2.3618 1.0890 1.0889 1.0889
H3 1.0912 2.1922 1.9914 1.9914 3.0749 2.5327 2.5327
F4 1.3731 2.3618 1.9914 2.2041 2.6158 2.6370 3.2958
F5 1.3731 2.3618 1.9914 2.2041 2.6158 3.2958 2.6370
H6 2.1303 1.0890 3.0749 2.6158 2.6158 1.7765 1.7765
H7 2.1334 1.0889 2.5327 2.6370 3.2958 1.7765 1.7734
H8 2.1334 1.0889 2.5327 3.2958 2.6370 1.7765 1.7734
Maximum atom distance is 3.2958Å between atoms F4 and H8.
picture of Ethane, 1,1-difluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 F4 110.364 C2 C1 F5 110.364
F4 C1 F5 106.752
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.560 C1 C2 H7 109.811
C1 C2 H8 109.811 C2 C1 H3 114.476
H3 C1 F4 107.268 H3 C1 F5 107.268
H6 C2 H7 109.305 H6 C2 H8 109.305
H7 C2 H8 109.030

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