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	hartrees
Energy at 0K	-1797.236304
Energy at 298.15K	-1797.238000
HF Energy	-1797.236304
Nuclear repulsion energy	455.325280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1255	1233	142.69
2	A₁	436	428	19.17
3	A₁	251	247	1.72
4	E	543	534	243.53
4	E	543	534	243.48
5	E	309	303	6.16
5	E	309	303	6.16
6	E	176	173	0.01
6	E	176	173	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.432
O2	0.000	0.000	1.913
Cl3	0.000	1.859	-0.427
Cl4	1.610	-0.929	-0.427
Cl5	-1.610	-0.929	-0.427

	P1	O2	Cl3	Cl4	Cl5
P1		1.4806	2.0478	2.0478	2.0478
O2	1.4806		2.9885	2.9885	2.9885
Cl3	2.0478	2.9885		3.2194	3.2194
Cl4	2.0478	2.9885	3.2194		3.2194
Cl5	2.0478	2.9885	3.2194	3.2194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.543	O2	P1	Cl4	114.543
O2	P1	Cl5	114.543	Cl3	P1	Cl4	103.957
Cl3	P1	Cl5	103.957	Cl4	P1	Cl5	103.957

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

using model chemistry: B97D3/6-31+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	0.235
2	O	-0.360
3	Cl	0.042
4	Cl	0.042
5	Cl	0.042

	x	y	z	Total
	0.000	0.000	-2.084	2.084
CHELPG
AIM
ESP

<r²>	252.676
(<r²>)^1/2	15.896

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

using model chemistry: B97D3/6-31+G**

States and conformations

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