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	hartrees
Energy at 0K	-1796.403893
Energy at 298.15K	-1796.405599
Nuclear repulsion energy	455.652387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1252	1238	137.56
2	A₁	444	439	18.27
3	A₁	250	247	1.75
4	E	553	546	235.91
4	E	553	546	235.87
5	E	307	304	7.32
5	E	307	304	7.32
6	E	175	173	0.01
6	E	175	173	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.431
O2	0.000	0.000	1.917
Cl3	0.000	1.856	-0.427
Cl4	1.607	-0.928	-0.427
Cl5	-1.607	-0.928	-0.427

	P1	O2	Cl3	Cl4	Cl5
P1		1.4866	2.0445	2.0445	2.0445
O2	1.4866		2.9901	2.9901	2.9901
Cl3	2.0445	2.9901		3.2144	3.2144
Cl4	2.0445	2.9901	3.2144		3.2144
Cl5	2.0445	2.9901	3.2144	3.2144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.809	O2	P1	Cl4	114.809
O2	P1	Cl5	114.809	Cl3	P1	Cl4	103.645
Cl3	P1	Cl5	103.645	Cl4	P1	Cl5	103.645

All results from a given calculation for Cl₃PO (Phosphoryl chloride)

using model chemistry: PBEPBE/6-31+G**

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	0.129
2	O	-0.326
3	Cl	0.066
4	Cl	0.066
5	Cl	0.066

	x	y	z	Total
	0.000	0.000	-2.095	2.095
CHELPG
AIM
ESP

<r²>	252.425
(<r²>)^1/2	15.888

All results from a given calculation for Cl3PO (Phosphoryl chloride)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for Cl₃PO (Phosphoryl chloride)