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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-78.237618
Energy at 298.15K-78.239102
HF Energy-77.856382
Nuclear repulsion energy61.845140
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
4/u)
Dep P Dep U
1 A1 723 699 100.68      
2 A1 353 341 32.51      
3 E 715 691 149.84      
3 E 715 691 149.84      
4 E 260 251 7.23      
4 E 260 251 7.23      

Unscaled Zero Point Vibrational Energy (zpe) 1513.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1462.3 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
0.21098 0.21098 0.13169

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 0.572
F2 0.000 1.499 -0.318
F3 1.298 -0.749 -0.318
F4 -1.298 -0.749 -0.318
X5 0.000 0.000 1.572

Atom - Atom Distances (Å)
  P1 F2 F3 F4 X5
P11.74301.74301.74301.0000
F21.74302.59582.59582.4121
F31.74302.59582.59582.4121
F41.74302.59582.59582.4121
X51.00002.41212.41212.4121

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 96.252 F2 P1 F4 96.252
F2 P1 X5 120.705 F3 P1 F4 96.252
F3 P1 X5 120.705 F4 P1 X5 120.705
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability