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	hartrees
Energy at 0K	-716.385308
Energy at 298.15K	-716.388190
HF Energy	-716.385308
Nuclear repulsion energy	277.892226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1377	1330	249.22
2	A₁	819	791	47.18
3	A₁	448	432	36.22
4	E	930	898	248.67
4	E	930	898	248.67
5	E	434	419	44.47
5	E	434	419	44.47
6	E	304	294	1.19
6	E	304	294	1.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.159
O2	0.000	0.000	1.619
F3	0.000	1.388	-0.568
F4	1.202	-0.694	-0.568
F5	-1.202	-0.694	-0.568

	P1	O2	F3	F4	F5
P1		1.4600	1.5668	1.5668	1.5668
O2	1.4600		2.5899	2.5899	2.5899
F3	1.5668	2.5899		2.4045	2.4045
F4	1.5668	2.5899	2.4045		2.4045
F5	1.5668	2.5899	2.4045	2.4045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.618	O2	P1	F4	117.618
O2	P1	F5	117.618	F3	P1	F4	100.233
F3	P1	F5	100.233	F4	P1	F5	100.233

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

using model chemistry: B3LYP/TZVP

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	1.029
2	O	-0.387
3	F	-0.214
4	F	-0.214
5	F	-0.214

	x	y	z	Total
	0.000	0.000	-1.504	1.504
CHELPG
AIM
ESP

<r²>	103.317
(<r²>)^1/2	10.164

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

using model chemistry: B3LYP/TZVP

States and conformations

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