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	hartrees
Energy at 0K	-716.172379
Energy at 298.15K	-716.175432
Nuclear repulsion energy	283.836833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1446	1380	197.33
2	A₁	874	834	31.88
3	A₁	474	453	27.60
4	E	1007	961	188.84
4	E	1007	961	188.84
5	E	465	444	37.22
5	E	465	444	37.22
6	E	327	312	0.51
6	E	327	312	0.51

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.148
O2	0.000	0.000	1.586
F3	0.000	1.361	-0.552
F4	1.179	-0.680	-0.552
F5	-1.179	-0.680	-0.552

	P1	O2	F3	F4	F5
P1		1.4378	1.5306	1.5306	1.5306
O2	1.4378		2.5346	2.5346	2.5346
F3	1.5306	2.5346		2.3572	2.3572
F4	1.5306	2.5346	2.3572		2.3572
F5	1.5306	2.5346	2.3572	2.3572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.233	O2	P1	F4	117.233
O2	P1	F5	117.233	F3	P1	F4	100.712
F3	P1	F5	100.712	F4	P1	F5	100.712

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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. HF vs MP2 Bad vib. Calc. vs exp. 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Number	Element	Mulliken
1	P	0.476
2	O	-0.318
3	F	-0.052
4	F	-0.052
5	F	-0.052

	x	y	z	Total
	0.000	0.000	-1.840	1.840
CHELPG
AIM
ESP

<r²>	98.775
(<r²>)^1/2	9.939

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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