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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

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0379 0.1551 0.0000   0.1496 0.0000 0.0558
C2 -0.5056 1.7465 0.0000   1.7288 0.0000 0.5633
F3 1.5428 -0.5347 0.0000   -1.3093 0.0000 0.9756
F4 -0.5056 -0.6958 1.3821   -0.2914 1.3821 -0.8093
F5 -0.5056 -0.6958 -1.3821   -0.2914 -1.3821 -0.8093
H6 -0.5903 2.2659 -0.9451   2.2060 -0.9451 0.7853
H7 -0.5903 2.2659 0.9451   2.2060 0.9451 0.7853
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6587 1.7247 1.6891 1.6891 2.3778 2.3778
C2 1.6587 3.0660 2.8063 2.8063 1.0818 1.0818
F3 1.7247 3.0660 2.4764 2.4764 3.6451 3.6451
F4 1.6891 2.8063 2.4764 2.7642 3.7677 2.9950
F5 1.6891 2.8063 2.4764 2.7642 2.9950 3.7677
H6 2.3778 1.0818 3.6451 3.7677 2.9950 1.8903
H7 2.3778 1.0818 3.6451 2.9950 3.7677 1.8903
Maximum atom distance is 3.7677Å 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 129.952 C2 P1 F4 113.908
C2 P1 F5 113.908 F3 P1 F4 92.998
F3 P1 F5 92.998 F4 P1 F5 109.820
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 118.863 P1 C2 H7 118.863
H6 C2 H7 121.782

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