return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

HF/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0314 0.1523 0.0000   -0.0154 -0.0273 0.1523
C2 -0.5001 1.7301 0.0000   -0.2458 -0.4355 1.7301
F3 1.5159 -0.4729 0.0000   0.7450 1.3202 -0.4729
F4 -0.5001 -0.7166 1.3090   0.8942 -1.0788 -0.7166
F5 -0.5001 -0.7166 -1.3090   -1.3858 0.2078 -0.7166
H6 -0.5851 2.2456 -0.9324   -1.0996 -0.0513 2.2456
H7 -0.5851 2.2456 0.9324   0.5244 -0.9678 2.2456
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6460 1.6688 1.6395 1.6395 2.3575 2.3575
C2 1.6460 2.9862 2.7749 2.7749 1.0688 1.0688
F3 1.6688 2.9862 2.4160 2.4160 3.5600 3.5600
F4 1.6395 2.7749 2.4160 2.6180 3.7156 2.9873
F5 1.6395 2.7749 2.4160 2.6180 2.9873 3.7156
H6 2.3575 1.0688 3.5600 3.7156 2.9873 1.8648
H7 2.3575 1.0688 3.5600 2.9873 3.7156 1.8648
Maximum atom distance is 3.7156Å 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 128.544 C2 P1 F4 115.253
C2 P1 F5 115.253 F3 P1 F4 93.814
F3 P1 F5 93.814 F4 P1 F5 105.953
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 119.013 P1 C2 H7 119.013
H6 C2 H7 121.472

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