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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

CCSD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0234 0.1157 0.0000   -0.0115 -0.0204 0.1157
C2 -0.4853 1.6549 0.0000   -0.2385 -0.4226 1.6549
F3 1.4471 -0.3944 0.0000   0.7111 1.2603 -0.3944
F4 -0.4853 -0.6944 1.2236   0.8272 -1.0239 -0.6944
F5 -0.4853 -0.6944 -1.2236   -1.3041 0.1786 -0.6944
H6 -0.5132 2.1914 -0.9351   -1.0666 0.0125 2.1914
H7 -0.5132 2.1914 0.9351   0.5622 -0.9065 2.1914
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6070 1.5564 1.5385 1.5385 2.3287 2.3287
C2 1.6070 2.8167 2.6489 2.6489 1.0784 1.0784
F3 1.5564 2.8167 2.3068 2.3068 3.3769 3.3769
F4 1.5385 2.6489 2.3068 2.4472 3.6040 2.9003
F5 1.5385 2.6489 2.3068 2.4472 2.9003 3.6040
H6 2.3287 1.0784 3.3769 3.6040 2.9003 1.8701
H7 2.3287 1.0784 3.3769 2.9003 3.6040 1.8701
Maximum atom distance is 3.6040Å 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 125.836 C2 P1 F4 114.713
C2 P1 F5 114.713 F3 P1 F4 96.376
F3 P1 F5 96.376 F4 P1 F5 105.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 118.943 P1 C2 H7 118.943
H6 C2 H7 120.244

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