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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

B3LYP/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 1.4765   0.0000 -1.4765 0.0000
C2 0.0000 0.0000 -0.0289   0.0000 0.0289 -0.0000
H3 0.0000 -1.0284 1.8413   -1.0284 -1.8413 0.0000
H4 0.8906 0.5142 1.8413   0.5142 -1.8413 -0.8906
H5 -0.8906 0.5142 1.8413   0.5142 -1.8413 0.8906
F6 0.0000 1.2572 -0.5263   1.2572 0.5263 -0.0000
F7 -1.0888 -0.6286 -0.5263   -0.6286 0.5263 1.0888
F8 1.0888 -0.6286 -0.5263   -0.6286 0.5263 -1.0888
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 F6 F7 F8
C1 1.5054 1.0912 1.0912 1.0912 2.3646 2.3646 2.3646
C2 1.5054 2.1343 2.1343 2.1343 1.3520 1.3520 1.3520
H3 1.0912 2.1343 1.7813 1.7813 3.2908 2.6364 2.6364
H4 1.0912 2.1343 1.7813 1.7813 2.6364 3.2908 2.6364
H5 1.0912 2.1343 1.7813 1.7813 2.6364 2.6364 3.2908
F6 2.3646 1.3520 3.2908 2.6364 2.6364 2.1775 2.1775
F7 2.3646 1.3520 2.6364 3.2908 2.6364 2.1775 2.1775
F8 2.3646 1.3520 2.6364 2.6364 3.2908 2.1775 2.1775
Maximum atom distance is 3.2908Å 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 111.585 C1 C2 F7 111.585
C1 C2 F8 111.585 F6 C2 F7 107.277
F6 C2 F8 107.277 F7 C2 F8 107.277
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 109.535 C2 C1 H4 109.535
C2 C1 H5 109.535 H3 C1 H4 109.408
H3 C1 H5 109.408 H4 C1 H5 109.408

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