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	hartrees
Energy at 0K	-1794.300423
Energy at 298.15K	-1794.302550
HF Energy	-1794.300423
Nuclear repulsion energy	466.892537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1432	1296	211.81
2	A₁	516	467	13.13
3	A₁	284	256	1.17
4	E	631	571	258.75
4	E	631	571	258.75
5	E	365	330	16.46
5	E	365	330	16.46
6	E	202	183	0.07
6	E	202	183	0.07

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.417
O2	0.000	0.000	1.850
Cl3	0.000	1.818	-0.413
Cl4	1.575	-0.909	-0.413
Cl5	-1.575	-0.909	-0.413

	P1	O2	Cl3	Cl4	Cl5
P1		1.4332	1.9988	1.9988	1.9988
O2	1.4332		2.9031	2.9031	2.9031
Cl3	1.9988	2.9031		3.1494	3.1494
Cl4	1.9988	2.9031	3.1494		3.1494
Cl5	1.9988	2.9031	3.1494	3.1494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.533	O2	P1	Cl4	114.533
O2	P1	Cl5	114.533	Cl3	P1	Cl4	103.969
Cl3	P1	Cl5	103.969	Cl4	P1	Cl5	103.969

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

using model chemistry: HF/daug-cc-pVTZ

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	2.220
2	O	-0.770
3	Cl	-0.483
4	Cl	-0.483
5	Cl	-0.483

	x	y	z	Total
	0.000	0.000	-2.761	2.761
CHELPG
AIM
ESP

<r²>	242.314
(<r²>)^1/2	15.566

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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