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	hartrees
Energy at 0K	-715.867904
Energy at 298.15K	-715.870273
Nuclear repulsion energy	261.772308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1172	1109	138.37
2	A₁	727	688	18.95
3	A₁	364	345	38.83
4	E	881	834	148.28
4	E	881	834	148.27
5	E	345	327	46.91
5	E	345	327	46.91
6	E	239	226	0.02
6	E	239	226	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.179
O2	0.000	0.000	1.730
F3	0.000	1.465	-0.612
F4	1.268	-0.732	-0.612
F5	-1.268	-0.732	-0.612

	P1	O2	F3	F4	F5
P1		1.5511	1.6644	1.6644	1.6644
O2	1.5511		2.7621	2.7621	2.7621
F3	1.6644	2.7621		2.5369	2.5369
F4	1.6644	2.7621	2.5369		2.5369
F5	1.6644	2.7621	2.5369	2.5369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	118.362	O2	P1	F4	118.362
O2	P1	F5	118.362	F3	P1	F4	99.294
F3	P1	F5	99.294	F4	P1	F5	99.294

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

using model chemistry: mPW1PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	P	1.593
2	O	-0.543
3	F	-0.350
4	F	-0.350
5	F	-0.350

	x	y	z	Total
	0.000	0.000	-0.730	0.730
CHELPG
AIM
ESP

<r²>	114.654
(<r²>)^1/2	10.708

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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