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/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-78.636527
Energy at 298.15K-78.638365
HF Energy-78.033029
Nuclear repulsion energy66.314097
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/CEP-31G*
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 849 806 137.37      
2 A1 448 426 27.50      
3 E 815 774 203.23      
3 E 815 774 203.23      
4 E 320 304 4.88      
4 E 320 304 4.88      

Unscaled Zero Point Vibrational Energy (zpe) 1783.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1693.3 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/CEP-31G*
ABC
0.24348 0.24348 0.15022

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.520
F2 0.000 1.403 -0.289
F3 1.215 -0.702 -0.289
F4 -1.215 -0.702 -0.289
X5 0.000 0.000 1.520

Atom - Atom Distances (Å)
  P1 F2 F3 F4 X5
P11.61961.61961.61961.0000
F21.61962.43042.43042.2892
F31.61962.43042.43042.2892
F41.61962.43042.43042.2892
X51.00002.28922.28922.2892

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 97.235 F2 P1 F4 97.235
F2 P1 X5 119.959 F3 P1 F4 97.235
F3 P1 X5 119.959 F4 P1 X5 119.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability