return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-639.983198
Energy at 298.15K-639.985209
Nuclear repulsion energy 
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/6-31G(2df,p)
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 919 869 122.88      
2 A1 491 464 27.74      
3 E 901 852 161.75      
3 E 901 852 161.75      
4 E 345 326 4.36      
4 E 345 326 4.36      

Unscaled Zero Point Vibrational Energy (zpe) 1950.5 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1844.2 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/6-31G(2df,p)
ABC
0.25965 0.25965 0.15959

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

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
P11.67061.67061.6706
F21.67062.62652.6265
F31.67062.62652.6265
F41.67062.62652.6265

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 103.639 F2 P1 F4 103.639
F3 P1 F4 103.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability