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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-715.059069
Energy at 298.15K-715.062135
Nuclear repulsion energy281.567831
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 QCISD/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 1447 1380 247.32      
2 A1 866 827 45.96      
3 A1 479 457 44.97      
4 E 985 940 253.70      
4 E 985 940 253.70      
5 E 464 443 54.80      
5 E 464 443 54.80      
6 E 332 317 0.68      
6 E 332 317 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 3177.2 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3031.4 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 QCISD/6-311G**
ABC
0.15687 0.14951 0.14951

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.153
O2 0.000 0.000 1.594
F3 0.000 1.373 -0.557
F4 1.189 -0.687 -0.557
F5 -1.189 -0.687 -0.557

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.44041.54601.54601.5460
O21.44042.55182.55182.5518
F31.54602.55182.37842.3784
F41.54602.55182.37842.3784
F51.54602.55182.37842.3784

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 117.357 O2 P1 F4 117.357
O2 P1 F5 117.357 F3 P1 F4 100.559
F3 P1 F5 100.559 F4 P1 F5 100.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability