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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-639.761205
Energy at 298.15K-639.763159
HF Energy-639.127363
Nuclear repulsion energy188.380840
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*
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 920 869 134.31      
2 A1 474 447 32.89      
3 E 905 855 179.47      
3 E 905 855 179.47      
4 E 331 313 5.74      
4 E 331 313 5.74      

Unscaled Zero Point Vibrational Energy (zpe) 1933.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1825.6 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/6-31G*
ABC
0.25183 0.25183 0.15522

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.516 -0.255
F3 1.313 -0.758 -0.255
F4 -1.313 -0.758 -0.255

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67641.67641.6764
F21.67642.62602.6260
F31.67642.62602.6260
F41.67642.62602.6260

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 103.114 F2 P1 F4 103.114
F3 P1 F4 103.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability