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	hartrees
Energy at 0K	-716.207889
Energy at 298.15K	-716.210816
Nuclear repulsion energy	279.098180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1405	1346	207.36
2	A₁	847	811	34.64
3	A₁	455	436	30.88
4	E	987	946	207.86
4	E	987	946	207.84
5	E	445	426	40.55
5	E	445	426	40.54
6	E	310	297	0.19
6	E	310	297	0.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.154
O2	0.000	0.000	1.610
F3	0.000	1.384	-0.563
F4	1.199	-0.692	-0.563
F5	-1.199	-0.692	-0.563

	P1	O2	F3	F4	F5
P1		1.4557	1.5590	1.5590	1.5590
O2	1.4557		2.5765	2.5765	2.5765
F3	1.5590	2.5765		2.3973	2.3973
F4	1.5590	2.5765	2.3973		2.3973
F5	1.5590	2.5765	2.3973	2.3973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.398	O2	P1	F4	117.398
O2	P1	F5	117.398	F3	P1	F4	100.508
F3	P1	F5	100.508	F4	P1	F5	100.508

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

using model chemistry: B3LYPultrafine/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
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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	1.299
2	O	-0.468
3	F	-0.277
4	F	-0.277
5	F	-0.277

	x	y	z	Total
	0.000	0.000	-1.682	1.682
CHELPG
AIM
ESP

<r²>	101.853
(<r²>)^1/2	10.092

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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