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All results from a given calculation for F3PO (Phosphoryl fluoride)

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-94.528772
Energy at 298.15K-94.531623
HF Energy-93.749031
Nuclear repulsion energy103.602644
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/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1359 1291 208.42      
2 A1 809 768 47.91      
3 A1 448 425 38.96      
4 E 924 877 235.13      
4 E 924 877 235.13      
5 E 434 412 40.62      
5 E 434 412 40.62      
6 E 307 291 0.58      
6 E 307 291 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 2972.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2822.3 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/CEP-31G*
ABC
0.15186 0.14269 0.14269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.162
O2 0.000 0.000 1.639
F3 0.000 1.396 -0.576
F4 1.209 -0.698 -0.576
F5 -1.209 -0.698 -0.576

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.47701.57851.57851.5785
O21.47702.61762.61762.6176
F31.57852.61762.41722.4172
F41.57852.61762.41722.4172
F51.57852.61762.41722.4172

picture of Phosphoryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 F3 117.855 O2 P1 F4 117.855
O2 P1 F5 117.855 F3 P1 F4 99.935
F3 P1 F5 99.935 F4 P1 F5 99.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability