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Geometry for PF3CH2 (phosphorane, trifluoromethylene-) 1A' CS

1910171554
InChI=1S/CH2F3P/c1-5(2,3)4/h1H2 INChIKey=ZPUBUUGBPJEQTR-UHFFFAOYSA-N

B2PLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0327 0.1384 0.0000   0.1360 0.0000 0.0417
C2 -0.4939 1.7126 0.0000   1.7275 0.0000 0.4390
F3 1.5021 -0.4282 0.0000   -1.1285 0.0000 1.0800
F4 -0.4939 -0.7206 1.2952   -0.3723 1.2952 -0.7903
F5 -0.4939 -0.7206 -1.2952   -0.3723 -1.2952 -0.7903
H6 -0.5873 2.2366 -0.9356   2.2269 -0.9356 0.6232
H7 -0.5873 2.2366 0.9356   2.2269 0.9356 0.6232
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6404 1.6361 1.6212 1.6212 2.3633 2.3633
C2 1.6404 2.9270 2.7565 2.7565 1.0764 1.0764
F3 1.6361 2.9270 2.3973 2.3973 3.5132 3.5132
F4 1.6212 2.7565 2.3973 2.5903 3.7055 2.9805
F5 1.6212 2.7565 2.3973 2.5903 2.9805 3.7055
H6 2.3633 1.0764 3.5132 3.7055 2.9805 1.8711
H7 2.3633 1.0764 3.5132 2.9805 3.7055 1.8711
Maximum atom distance is 3.7055Å between atoms F4 and H6.
picture of phosphorane, trifluoromethylene-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 P1 F3 126.593 C2 P1 F4 115.374
C2 P1 F5 115.374 F3 P1 F4 94.783
F3 P1 F5 94.783 F4 P1 F5 106.053
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 119.444 P1 C2 H7 119.444
H6 C2 H7 120.728

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