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: 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-93.943817
Energy at 298.15K-93.945983
HF Energy-93.429858
Nuclear repulsion energy96.238198
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
4/u)
Dep P Dep U
1 A1 1195 1154 187.96      
2 A1 644 623 46.21      
3 A1 344 333 41.01      
4 E 762 736 187.51      
4 E 762 736 187.51      
5 E 327 316 42.91      
5 E 327 316 42.91      
6 E 230 222 0.37      
6 E 230 222 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 2410.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2329.0 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/CEP-31G
ABC
0.13206 0.12262 0.12262

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 0.204
O2 0.000 0.000 1.758
F3 0.000 1.497 -0.634
F4 1.296 -0.748 -0.634
F5 -1.296 -0.748 -0.634

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.55451.71541.71541.7154
O21.55452.82232.82232.8223
F31.71542.82232.59212.5921
F41.71542.82232.59212.5921
F51.71542.82232.59212.5921

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 119.256 O2 P1 F4 119.256
O2 P1 F5 119.256 F3 P1 F4 98.149
F3 P1 F5 98.149 F4 P1 F5 98.149
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability