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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-715.060006
Energy at 298.15K-715.063047
HF Energy-714.132794
Nuclear repulsion energy280.651261
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 MP2/6-311G**
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 1441 1369 231.34      
2 A1 855 812 49.78      
3 A1 475 452 44.18      
4 E 974 925 253.34      
4 E 974 925 253.34      
5 E 460 437 50.63      
5 E 460 437 50.63      
6 E 329 312 0.58      
6 E 329 312 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 3147.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2991.0 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 MP2/6-311G**
ABC
0.15600 0.14847 0.14847

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.154
O2 0.000 0.000 1.600
F3 0.000 1.377 -0.560
F4 1.192 -0.688 -0.560
F5 -1.192 -0.688 -0.560

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.44621.55081.55081.5508
O21.44622.56132.56132.5613
F31.55082.56132.38492.3849
F41.55082.56132.38492.3849
F51.55082.56132.38492.3849

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 117.393 O2 P1 F4 117.393
O2 P1 F5 117.393 F3 P1 F4 100.513
F3 P1 F5 100.513 F4 P1 F5 100.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability