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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

M06-2X/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0254 0.1184 0.0000   -0.0129 -0.0219 0.1184
C2 -0.4858 1.6589 0.0000   -0.2463 -0.4187 1.6589
F3 1.4537 -0.3878 0.0000   0.7371 1.2529 -0.3878
F4 -0.4858 -0.7009 1.2254   0.8098 -1.0401 -0.7009
F5 -0.4858 -0.7009 -1.2254   -1.3025 0.2027 -0.7009
H6 -0.5216 2.1888 -0.9366   -1.0718 0.0254 2.1888
H7 -0.5216 2.1888 0.9366   0.5428 -0.9245 2.1888
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6078 1.5633 1.5443 1.5443 2.3259 2.3259
C2 1.6078 2.8197 2.6590 2.6590 1.0767 1.0767
F3 1.5633 2.8197 2.3154 2.3154 3.3790 3.3790
F4 1.5443 2.6590 2.3154 2.4508 3.6091 2.9043
F5 1.5443 2.6590 2.3154 2.4508 2.9043 3.6091
H6 2.3259 1.0767 3.3790 3.6091 2.9043 1.8733
H7 2.3259 1.0767 3.3790 2.9043 3.6091 1.8733
Maximum atom distance is 3.6091Å 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 125.534 C2 P1 F4 115.021
C2 P1 F5 115.021 F3 P1 F4 96.331
F3 P1 F5 96.331 F4 P1 F5 105.028
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 118.753 P1 C2 H7 118.753
H6 C2 H7 120.893

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