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 F3PO (Phosphoryl fluoride)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-714.819568
Energy at 298.15K 
HF Energy-714.025832
Nuclear repulsion energy280.574351
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.15610 0.14833 0.14833

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.156
O2 0.000 0.000 1.604
F3 0.000 1.377 -0.562
F4 1.193 -0.689 -0.562
F5 -1.193 -0.689 -0.562

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.44791.55281.55281.5528
O21.44792.56622.56622.5662
F31.55282.56622.38522.3852
F41.55282.56622.38522.3853
F51.55282.56622.38522.3853

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 117.519 O2 P1 F4 117.519
O2 P1 F5 117.519 F3 P1 F4 100.357
F3 P1 F5 100.357 F4 P1 F5 100.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability