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All results from a given calculation for PF3 (Phosphorus trifluoride)

using model chemistry: MP2=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-640.342129
Energy at 298.15K-640.344141
Nuclear repulsion energy191.139708
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 905 858 137.33      
2 A1 490 464 27.65      
3 E 876 831 191.18      
3 E 876 831 191.18      
4 E 349 331 4.75      
4 E 349 331 4.75      

Unscaled Zero Point Vibrational Energy (zpe) 1922.4 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1822.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pV(T+d)Z
ABC
0.25934 0.25934 0.15900

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.497
F2 0.000 1.364 -0.276
F3 1.181 -0.682 -0.276
F4 -1.181 -0.682 -0.276

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.56771.56771.5677
F21.56772.36232.3623
F31.56772.36232.3623
F41.56772.36232.3623

picture of Phosphorus trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 97.776 F2 P1 F4 97.776
F3 P1 F4 97.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability