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

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

M06-2X/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4712   1.4712 0.0000 0.0000
C2 0.0000 0.0000 -0.0301   -0.0301 0.0000 0.0000
H3 0.0000 -1.0295 1.8311   1.8311 -1.0295 0.0000
H4 0.8916 0.5148 1.8311   1.8311 0.5148 0.8916
H5 -0.8916 0.5148 1.8311   1.8311 0.5148 -0.8916
F6 0.0000 1.2476 -0.5237   -0.5237 1.2476 0.0000
F7 -1.0805 -0.6238 -0.5237   -0.5237 -0.6238 -1.0805
F8 1.0805 -0.6238 -0.5237   -0.5237 -0.6238 1.0805
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 F6 F7 F8
C1 1.5013 1.0907 1.0907 1.0907 2.3529 2.3529 2.3529
C2 1.5013 2.1270 2.1270 2.1270 1.3417 1.3417 1.3417
H3 1.0907 2.1270 1.7832 1.7832 3.2758 2.6225 2.6225
H4 1.0907 2.1270 1.7832 1.7832 2.6225 3.2758 2.6225
H5 1.0907 2.1270 1.7832 1.7832 2.6225 2.6225 3.2758
F6 2.3529 1.3417 3.2758 2.6225 2.6225 2.1610 2.1610
F7 2.3529 1.3417 2.6225 3.2758 2.6225 2.1610 2.1610
F8 2.3529 1.3417 2.6225 2.6225 3.2758 2.1610 2.1610
Maximum atom distance is 3.2758Å 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 111.583 C1 C2 F7 111.583
C1 C2 F8 111.583 F6 C2 F7 107.279
F6 C2 F8 107.279 F7 C2 F8 107.279
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 109.273 C2 C1 H4 109.273
C2 C1 H5 109.273 H3 C1 H4 109.669
H3 C1 H5 109.669 H4 C1 H5 109.669

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