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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-640.317494
Energy at 298.15K-640.319531
HF Energy-639.304560
Nuclear repulsion energy191.361229
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 CCSD=FULL/aug-cc-pVTZ
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 921 876 138.90      
2 A1 495 470 30.92      
3 E 886 842 196.80      
3 E 886 842 196.80      
4 E 355 337 5.21      
4 E 355 337 5.21      

Unscaled Zero Point Vibrational Energy (zpe) 1948.1 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1852.6 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 CCSD=FULL/aug-cc-pVTZ
ABC
0.25982 0.25982 0.16057

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.451
F2 0.000 1.516 -0.251
F3 1.313 -0.758 -0.251
F4 -1.313 -0.758 -0.251

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67081.67081.6708
F21.67082.62602.6260
F31.67082.62602.6260
F41.67082.62602.6260

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 103.597 F2 P1 F4 103.597
F3 P1 F4 103.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability