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Geometry for CH3CF3 (Ethane, 1,1,1-trifluoro-) 1A1 C3V

1910171554
InChI=1S/C2H3F3/c1-2(3,4)5/h1H3 INChIKey=UJPMYEOUBPIPHQ-UHFFFAOYSA-N

B97D3/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4842   0.0000 -1.4842 0.0000
C2 0.0000 0.0000 -0.0243   0.0000 0.0243 -0.0000
H3 0.0000 -1.0297 1.8459   -1.0297 -1.8459 0.0000
H4 0.8917 0.5148 1.8459   0.5148 -1.8459 -0.8917
H5 -0.8917 0.5148 1.8459   0.5148 -1.8459 0.8917
F6 0.0000 1.2605 -0.5295   1.2605 0.5295 -0.0000
F7 -1.0917 -0.6303 -0.5295   -0.6303 0.5295 1.0917
F8 1.0917 -0.6303 -0.5295   -0.6303 0.5295 -1.0917
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 F6 F7 F8
C1 1.5085 1.0914 1.0914 1.0914 2.3757 2.3757 2.3757
C2 1.5085 2.1349 2.1349 2.1349 1.3580 1.3580 1.3580
H3 1.0914 2.1349 1.7835 1.7835 3.2996 2.6445 2.6445
H4 1.0914 2.1349 1.7835 1.7835 2.6445 3.2996 2.6445
H5 1.0914 2.1349 1.7835 1.7835 2.6445 2.6445 3.2996
F6 2.3757 1.3580 3.2996 2.6445 2.6445 2.1833 2.1833
F7 2.3757 1.3580 2.6445 3.2996 2.6445 2.1833 2.1833
F8 2.3757 1.3580 2.6445 2.6445 3.2996 2.1833 2.1833
Maximum atom distance is 3.2996Å between atoms H4 and F7.
picture of Ethane, 1,1,1-trifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.601 C1 C2 F7 109.601
C1 C2 F8 109.601 F6 C2 F7 109.341
F6 C2 F8 109.341 F7 C2 F8 109.341
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 109.041 C2 C1 H4 109.041
C2 C1 H5 109.041 H3 C1 H4 109.898
H3 C1 H5 109.898 H4 C1 H5 109.898

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