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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

HSEh1PBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0246 0.1255 0.0000   -0.0127 -0.0211 0.1255
C2 -0.4929 1.6721 0.0000   -0.2539 -0.4224 1.6721
F3 1.4715 -0.4154 0.0000   0.7581 1.2612 -0.4154
F4 -0.4929 -0.6992 1.2489   0.8165 -1.0658 -0.6992
F5 -0.4929 -0.6992 -1.2489   -1.3243 0.2210 -0.6992
H6 -0.5230 2.2046 -0.9386   -1.0739 0.0353 2.2046
H7 -0.5230 2.2046 0.9386   0.5350 -0.9318 2.2046
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6159 1.5908 1.5682 1.5682 2.3350 2.3350
C2 1.6159 2.8664 2.6801 2.6801 1.0796 1.0796
F3 1.5908 2.8664 2.3450 2.3450 3.4239 3.4239
F4 1.5682 2.6801 2.3450 2.4977 3.6357 2.9206
F5 1.5682 2.6801 2.3450 2.4977 2.9206 3.6357
H6 2.3350 1.0796 3.4239 3.6357 2.9206 1.8771
H7 2.3350 1.0796 3.4239 2.9206 3.6357 1.8771
Maximum atom distance is 3.6357Å 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 126.723 C2 P1 F4 114.636
C2 P1 F5 114.636 F3 P1 F4 95.854
F3 P1 F5 95.854 F4 P1 F5 105.571
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 118.702 P1 C2 H7 118.702
H6 C2 H7 120.778

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