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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-636.199589
Energy at 298.15K-636.201495
HF Energy-635.773302
Nuclear repulsion energy183.566314
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/3-21G
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 903 862 74.68      
2 A1 440 420 46.15      
3 E 922 880 101.19      
3 E 922 880 101.19      
4 E 315 301 8.24      
4 E 315 301 8.24      

Unscaled Zero Point Vibrational Energy (zpe) 1907.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1821.6 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=FULL/3-21G
ABC
0.23901 0.23901 0.14840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.532
F2 0.000 1.412 -0.295
F3 1.223 -0.706 -0.295
F4 -1.223 -0.706 -0.295
X5 0.000 0.000 1.532

Atom - Atom Distances (Å)
  P1 F2 F3 F4 X5
P11.63631.63631.63631.0000
F21.63632.44522.44522.3091
F31.63632.44522.44522.3091
F41.63632.44522.44522.3091
X51.00002.30912.30912.3091

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 96.697 F2 P1 F4 96.697
F2 P1 X5 120.368 F3 P1 F4 96.697
F3 P1 X5 120.368 F4 P1 X5 120.368
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability