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	hartrees
Energy at 0K	-93.457094
Energy at 298.15K	-93.459650
Nuclear repulsion energy	99.842130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1116	1019	191.13
2	A₁	726	662	18.72
3	A₁	394	360	61.78
4	E	887	809	224.39
4	E	887	809	224.39
5	E	373	341	71.79
5	E	373	341	71.79
6	E	265	242	3.19
6	E	265	242	3.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.233
O2	0.000	0.000	1.765
F3	0.000	1.437	-0.560
F4	1.245	-0.719	-0.560
F5	-1.245	-0.719	-0.560

	P1	O2	F3	F4	F5
P1		1.5325	1.6415	1.6415	1.6415
O2	1.5325		2.7338	2.7338	2.7338
F3	1.6415	2.7338		2.4896	2.4896
F4	1.6415	2.7338	2.4896		2.4896
F5	1.6415	2.7338	2.4896	2.4896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	118.880	O2	P1	F4	118.880
O2	P1	F5	118.880	F3	P1	F4	98.633
F3	P1	F5	98.633	F4	P1	F5	98.633

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

using model chemistry: HF/CEP-121G

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	1.690
2	O	-0.513
3	F	-0.392
4	F	-0.392
5	F	-0.392

	x	y	z	Total
	0.000	0.000	-0.647	0.647
CHELPG
AIM
ESP

<r²>	91.839
(<r²>)^1/2	9.583

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

using model chemistry: HF/CEP-121G

States and conformations

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