return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-639.967586
Energy at 298.15K-639.969569
HF Energy-639.158959
Nuclear repulsion energy190.541690
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 905 855 118.08      
2 A1 482 455 25.41      
3 E 890 840 158.29      
3 E 890 840 158.29      
4 E 340 321 3.96      
4 E 340 321 3.96      

Unscaled Zero Point Vibrational Energy (zpe) 1922.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1815.9 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 MP2/6-31G(2df,p)
ABC
0.25772 0.25772 0.15798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.454
F2 0.000 1.516 -0.252
F3 1.312 -0.758 -0.252
F4 -1.312 -0.758 -0.252

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67171.67171.6717
F21.67172.62502.6250
F31.67172.62502.6250
F41.67172.62502.6250

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 103.464 F2 P1 F4 103.464
F3 P1 F4 103.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability