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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-639.772573
Energy at 298.15K-639.774518
HF Energy-639.127188
Nuclear repulsion energy188.163929
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=FULL/6-31G*
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 917 864 130.57      
2 A1 470 443 31.19      
3 E 906 854 177.71      
3 E 906 854 177.71      
4 E 329 310 5.39      
4 E 329 310 5.39      

Unscaled Zero Point Vibrational Energy (zpe) 1927.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1816.3 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=FULL/6-31G*
ABC
0.25129 0.25129 0.15440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.460
F2 0.000 1.515 -0.255
F3 1.312 -0.758 -0.255
F4 -1.312 -0.758 -0.255

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67581.67581.6758
F21.67582.62492.6249
F31.67582.62492.6249
F41.67582.62492.6249

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 103.108 F2 P1 F4 103.108
F3 P1 F4 103.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability