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	hartrees
Energy at 0K	-1797.242274
Energy at 298.15K	-1797.244175
Nuclear repulsion energy	461.954856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1322	1258	170.12
2	A₁	479	456	18.36
3	A₁	265	253	2.49
4	E	595	566	253.16
4	E	595	566	253.15
5	E	330	314	12.09
5	E	330	314	12.09
6	E	186	177	0.01
6	E	186	177	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.423
O2	0.000	0.000	1.889
Cl3	0.000	1.831	-0.421
Cl4	1.586	-0.916	-0.421
Cl5	-1.586	-0.916	-0.421

	P1	O2	Cl3	Cl4	Cl5
P1		1.4661	2.0164	2.0164	2.0164
O2	1.4661		2.9478	2.9478	2.9478
Cl3	2.0164	2.9478		3.1721	3.1721
Cl4	2.0164	2.9478	3.1721		3.1721
Cl5	2.0164	2.9478	3.1721	3.1721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.738	O2	P1	Cl4	114.738
O2	P1	Cl5	114.738	Cl3	P1	Cl4	103.729
Cl3	P1	Cl5	103.729	Cl4	P1	Cl5	103.729

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

using model chemistry: mPW1PW91/6-31+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	0.225
2	O	-0.389
3	Cl	0.055
4	Cl	0.055
5	Cl	0.055

	x	y	z	Total
	0.000	0.000	-2.343	2.343
CHELPG
AIM
ESP

<r²>	246.454
(<r²>)^1/2	15.699

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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