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

using model chemistry: CCSD=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-640.276759
Energy at 298.15K-640.278801
HF Energy-639.297313
Nuclear repulsion energy191.246007
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/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 924 876 139.54      
2 A1 497 471 31.04      
3 E 894 848 194.17      
3 E 894 848 194.17      
4 E 354 335 5.24      
4 E 354 335 5.24      

Unscaled Zero Point Vibrational Energy (zpe) 1958.1 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1856.5 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/cc-pVTZ
ABC
0.25957 0.25957 0.15974

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 -0.250
F3 1.313 -0.758 -0.250
F4 -1.313 -0.758 -0.250

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67041.67041.6704
F21.67042.62642.6264
F31.67042.62642.6264
F41.67042.62642.6264

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 103.650 F2 P1 F4 103.650
F3 P1 F4 103.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability