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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-639.986142
Energy at 298.15K-639.988142
HF Energy-639.159428
Nuclear repulsion energy191.054357
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 QCISD/6-31G(2df,p)
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 912 864 119.35      
2 A1 488 462 26.84      
3 E 896 848 158.69      
3 E 896 848 158.69      
4 E 343 325 4.24      
4 E 343 325 4.24      

Unscaled Zero Point Vibrational Energy (zpe) 1938.1 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1836.2 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 QCISD/6-31G(2df,p)
ABC
0.25907 0.25907 0.15926

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.453
F2 0.000 1.516 -0.252
F3 1.313 -0.758 -0.252
F4 -1.313 -0.758 -0.252

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67171.67171.6717
F21.67172.62582.6258
F31.67172.62582.6258
F41.67172.62582.6258

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 103.514 F2 P1 F4 103.514
F3 P1 F4 103.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability