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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-639.485944
Energy at 298.15K-639.487542
HF Energy-639.052464
Nuclear repulsion energy175.983602
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/SDD
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 770 743 109.48      
2 A1 379 366 35.89      
3 E 752 726 152.82      
3 E 752 726 152.82      
4 E 276 266 8.21      
4 E 276 266 8.21      

Unscaled Zero Point Vibrational Energy (zpe) 1602.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1546.6 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/SDD
ABC
0.21967 0.21967 0.13637

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.555
F2 0.000 1.473 -0.308
F3 1.275 -0.736 -0.308
F4 -1.275 -0.736 -0.308
X5 0.000 0.000 1.555

Atom - Atom Distances (Å)
  P1 F2 F3 F4 X5
P11.70671.70671.70671.0000
F21.70672.55082.55082.3745
F31.70672.55082.55082.3745
F41.70672.55082.55082.3745
X51.00002.37452.37452.3745

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 96.709 F2 P1 F4 96.709
F2 P1 X5 120.359 F3 P1 F4 96.709
F3 P1 X5 120.359 F4 P1 X5 120.359
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability