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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

MP3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 -0.0188 0.1253 0.0000   -0.0091 -0.0164 0.1253
C2 -0.4957 1.6715 0.0000   -0.2412 -0.4331 1.6715
F3 1.4579 -0.4300 0.0000   0.7093 1.2738 -0.4300
F4 -0.4957 -0.6917 1.2369   0.8395 -1.0349 -0.6917
F5 -0.4957 -0.6917 -1.2369   -1.3219 0.1686 -0.6917
H6 -0.4708 2.2060 -0.9339   -1.0450 0.0429 2.2060
H7 -0.4708 2.2060 0.9339   0.5869 -0.8657 2.2060
Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P1 1.6181 1.5777 1.5572 1.5572 2.3250 2.3250
C2 1.6181 2.8694 2.6674 2.6674 1.0763 1.0763
F3 1.5777 2.8694 2.3271 2.3271 3.3972 3.3972
F4 1.5572 2.6674 2.3271 2.4739 3.6207 2.9136
F5 1.5572 2.6674 2.3271 2.4739 2.9136 3.6207
H6 2.3250 1.0763 3.3972 3.6207 2.9136 1.8678
H7 2.3250 1.0763 3.3972 2.9136 3.6207 1.8678
Maximum atom distance is 3.6207Å 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 127.752 C2 P1 F4 114.271
C2 P1 F5 114.271 F3 P1 F4 95.856
F3 P1 F5 95.856 F4 P1 F5 105.180
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H6 117.884 P1 C2 H7 117.884
H6 C2 H7 120.382

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