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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-714.819568
Energy at 298.15K-714.822612
HF Energy-714.025835
Nuclear repulsion energy280.582397
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 MP3/6-31G*
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 1468 1378 248.61      
2 A1 889 834 37.40      
3 A1 474 444 38.75      
4 E 1024 961 233.23      
4 E 1024 961 233.23      
5 E 469 440 53.16      
5 E 469 440 53.16      
6 E 324 304 0.23      
6 E 324 304 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 3232.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3034.1 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 MP3/6-31G*
ABC
0.15613 0.14832 0.14832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.155
O2 0.000 0.000 1.602
F3 0.000 1.376 -0.561
F4 1.192 -0.688 -0.561
F5 -1.192 -0.688 -0.561

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.44651.55131.55131.5513
O21.44652.56322.56322.5632
F31.55132.56322.38392.3839
F41.55132.56322.38392.3839
F51.55132.56322.38392.3839

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 117.476 O2 P1 F4 117.476
O2 P1 F5 117.476 F3 P1 F4 100.410
F3 P1 F5 100.410 F4 P1 F5 100.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability