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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-714.717621
Energy at 298.15K-714.720729
HF Energy-714.027376
Nuclear repulsion energy282.226766
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 CID/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 1495 1381 268.49      
2 A1 913 843 37.77      
3 A1 483 446 40.73      
4 E 1048 968 246.88      
4 E 1048 968 246.88      
5 E 483 446 58.90      
5 E 483 446 58.90      
6 E 332 307 0.26      
6 E 332 307 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 3308.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3055.7 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 CID/6-31G*
ABC
0.15775 0.15015 0.15015

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

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 1.591
F3 0.000 1.369 -0.556
F4 1.186 -0.685 -0.556
F5 -1.186 -0.685 -0.556

Atom - Atom Distances (Å)
  P1 O2 F3 F4 F5
P11.43871.54191.54191.5419
O21.43872.54702.54702.5470
F31.54192.54702.37162.3716
F41.54192.54702.37162.3716
F51.54192.54702.37162.3716

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 117.373 O2 P1 F4 117.373
O2 P1 F5 117.373 F3 P1 F4 100.539
F3 P1 F5 100.539 F4 P1 F5 100.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability