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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0219 0.1240 0.0000   0.1166 0.0000 0.0476
C2 -0.5017 1.6816 0.0000   1.6902 0.0000 0.4720
F3 1.4851 -0.4369 0.0000   -1.1614 0.0000 1.0235
F4 -0.5017 -0.6932 1.2685   -0.3190 1.2685 -0.7941
F5 -0.5017 -0.6932 -1.2685   -0.3190 -1.2685 -0.7941
H6 -0.4978 2.2306 -0.9420   2.1526 -0.9420 0.7680
H7 -0.4978 2.2306 0.9420   2.1526 0.9420 0.7680
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6298 1.6080 1.5834 1.5834 2.3562 2.3562
C2 1.6298 2.9044 2.6924 2.6924 1.0903 1.0903
F3 1.6080 2.9044 2.3711 2.3711 3.4547 3.4547
F4 1.5834 2.6924 2.3711 2.5370 3.6654 2.9420
F5 1.5834 2.6924 2.3711 2.5370 2.9420 3.6654
H6 2.3562 1.0903 3.4547 3.6654 2.9420 1.8840
H7 2.3562 1.0903 3.4547 2.9420 3.6654 1.8840
Maximum atom distance is 3.6654Å 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 127.536 C2 P1 F4 113.830
C2 P1 F5 113.830 F3 P1 F4 95.967
F3 P1 F5 95.967 F4 P1 F5 106.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 118.696 P1 C2 H7 118.696
H6 C2 H7 119.530

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