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

using model chemistry: CCSD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-714.852679
Energy at 298.15K-714.855655
HF Energy-714.023729
Nuclear repulsion energy 
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(T)/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 1420 1366        
2 A1 862 829        
3 A1 463 446        
4 E 1004 966        
4 E 1004 966        
5 E 453 436        
5 E 453 436        
6 E 317 305        
6 E 317 305        

Unscaled Zero Point Vibrational Energy (zpe) 3146.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3027.1 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 CCSD(T)/6-31G*
ABC
0.15476 0.14659 0.14659

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

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 1.613
F3 0.000 1.382 -0.565
F4 1.197 -0.691 -0.565
F5 -1.197 -0.691 -0.565

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.45671.55921.55921.5592
O21.45672.57962.57962.5796
F31.55922.57962.39442.3944
F41.55922.57962.39442.3944
F51.55922.57962.39442.3944

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 117.549 O2 P1 F4 117.549
O2 P1 F5 117.549 F3 P1 F4 100.320
F3 P1 F5 100.320 F4 P1 F5 100.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability