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	hartrees
Energy at 0K	-1792.488404
Energy at 298.15K	-1792.490201
Nuclear repulsion energy	461.731696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1293	1274	141.87
2	A₁	468	461	17.48
3	A₁	254	251	1.92
4	E	583	574	237.98
4	E	583	574	237.90
5	E	314	310	10.68
5	E	314	310	10.68
6	E	177	174	0.01
6	E	177	174	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.423
O2	0.000	0.000	1.896
Cl3	0.000	1.830	-0.422
Cl4	1.585	-0.915	-0.422
Cl5	-1.585	-0.915	-0.422

	P1	O2	Cl3	Cl4	Cl5
P1		1.4736	2.0158	2.0158	2.0158
O2	1.4736		2.9537	2.9537	2.9537
Cl3	2.0158	2.9537		3.1702	3.1702
Cl4	2.0158	2.9537	3.1702		3.1702
Cl5	2.0158	2.9537	3.1702	3.1702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.775	O2	P1	Cl4	114.775
O2	P1	Cl5	114.775	Cl3	P1	Cl4	103.685
Cl3	P1	Cl5	103.685	Cl4	P1	Cl5	103.685

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

using model chemistry: LSDA/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	0.090
2	O	-0.320
3	Cl	0.076
4	Cl	0.076
5	Cl	0.076

	x	y	z	Total
	0.000	0.000	-2.252	2.252
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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