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	hartrees
Energy at 0K	-716.117629
Energy at 298.15K	-716.120607
Nuclear repulsion energy	280.341109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1433	1363	219.89
2	A₁	864	822	35.28
3	A₁	460	438	31.83
4	E	1006	957	214.93
4	E	1006	957	214.93
5	E	452	430	42.72
5	E	452	430	42.72
6	E	314	299	0.22
6	E	314	299	0.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.153
O2	0.000	0.000	1.603
F3	0.000	1.378	-0.560
F4	1.193	-0.689	-0.560
F5	-1.193	-0.689	-0.560

	P1	O2	F3	F4	F5
P1		1.4500	1.5518	1.5518	1.5518
O2	1.4500		2.5653	2.5653	2.5653
F3	1.5518	2.5653		2.3866	2.3866
F4	1.5518	2.5653	2.3866		2.3866
F5	1.5518	2.5653	2.3866	2.3866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.385	O2	P1	F4	117.385
O2	P1	F5	117.385	F3	P1	F4	100.523
F3	P1	F5	100.523	F4	P1	F5	100.523

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	1.327
2	O	-0.478
3	F	-0.283
4	F	-0.283
5	F	-0.283

	x	y	z	Total
	0.000	0.000	-1.713	1.713
CHELPG
AIM
ESP

<r²>	101.052
(<r²>)^1/2	10.052

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)