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	hartrees
Energy at 0K	-1797.006781
Energy at 298.15K	-1797.008640
Nuclear repulsion energy	460.417823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1308	1256	163.85
2	A₁	470	451	18.50
3	A₁	262	252	2.34
4	E	584	561	250.79
4	E	584	561	250.79
5	E	325	312	10.73
5	E	325	312	10.74
6	E	184	176	0.01
6	E	184	176	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.425
O2	0.000	0.000	1.894
Cl3	0.000	1.838	-0.422
Cl4	1.592	-0.919	-0.422
Cl5	-1.592	-0.919	-0.422

	P1	O2	Cl3	Cl4	Cl5
P1		1.4696	2.0235	2.0235	2.0235
O2	1.4696		2.9570	2.9570	2.9570
Cl3	2.0235	2.9570		3.1830	3.1830
Cl4	2.0235	2.9570	3.1830		3.1830
Cl5	2.0235	2.9570	3.1830	3.1830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.745	O2	P1	Cl4	114.745
O2	P1	Cl5	114.745	Cl3	P1	Cl4	103.720
Cl3	P1	Cl5	103.720	Cl4	P1	Cl5	103.720

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

using model chemistry: B3PW91/6-31+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	0.223
2	O	-0.383
3	Cl	0.053
4	Cl	0.053
5	Cl	0.053

	x	y	z	Total
	0.000	0.000	-2.290	2.290
CHELPG
AIM
ESP

<r²>	247.867
(<r²>)^1/2	15.744

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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