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Geometry for CF3PH2 (phosphine, (trifluoromethyl)-) 1A' CS

1910171554
InChI=1S/CH2F3P/c2-1(3,4)5/h5H2 INChIKey=QQAHNNMLPUNNNJ-UHFFFAOYSA-N

B3PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3767 -0.0047 0.0000   -0.3766 0.0102 -0.0047
P2 -1.5112 -0.1083 0.0000   1.5107 -0.0411 -0.1083
F3 0.8777 1.2497 0.0000   -0.8774 0.0238 1.2497
F4 0.8777 -0.6276 1.0891   -0.9069 -1.0649 -0.6276
F5 0.8777 -0.6276 -1.0891   -0.8478 1.1126 -0.6276
H6 -1.6448 0.8514 -1.0381   1.6724 0.9931 0.8514
H7 -1.6448 0.8514 1.0381   1.6160 -1.0824 0.8514
Atom - Atom Distances (Å)
  C1 P2 F3 F4 F5 H6 H7
C1 1.8908 1.3507 1.3510 1.3510 2.4285 2.4285
P2 1.8908 2.7479 2.6763 2.6763 1.4201 1.4201
F3 1.3507 2.7479 2.1704 2.1704 2.7567 2.7567
F4 1.3510 2.6763 2.1704 2.1782 3.6160 2.9246
F5 1.3510 2.6763 2.1704 2.1782 2.9246 3.6160
H6 2.4285 1.4201 2.7567 3.6160 2.9246 2.0763
H7 2.4285 1.4201 2.7567 2.9246 3.6160 2.0763
Maximum atom distance is 3.6160Å between atoms F4 and H6.
picture of phosphine, (trifluoromethyl)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P2 C1 F3 114.911 P2 C1 F4 110.180
P2 C1 F5 110.180 F3 C1 F4 106.899
F3 C1 F5 106.899 F4 C1 F5 107.448
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 P2 H6 93.262 C1 P2 H7 93.262
H6 P2 H7 93.946

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