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	hartrees
Energy at 0K	-1796.799938
Energy at 298.15K	-1796.801835
HF Energy	-1796.799938
Nuclear repulsion energy	463.422340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1336	1284	139.98
2	A₁	480	461	14.44
3	A₁	261	250	0.92
4	E	589	566	234.07
4	E	589	566	234.06
5	E	328	315	9.80
5	E	328	315	9.80
6	E	184	177	0.05
6	E	184	177	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.427
O2	0.000	0.000	1.885
Cl3	0.000	1.824	-0.421
Cl4	1.580	-0.912	-0.421
Cl5	-1.580	-0.912	-0.421

	P1	O2	Cl3	Cl4	Cl5
P1		1.4587	2.0115	2.0115	2.0115
O2	1.4587		2.9408	2.9408	2.9408
Cl3	2.0115	2.9408		3.1593	3.1593
Cl4	2.0115	2.9408	3.1593		3.1593
Cl5	2.0115	2.9408	3.1593	3.1593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.935	O2	P1	Cl4	114.935
O2	P1	Cl5	114.935	Cl3	P1	Cl4	103.497
Cl3	P1	Cl5	103.497	Cl4	P1	Cl5	103.497

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

using model chemistry: HSEh1PBE/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	0.695
2	O	-0.392
3	Cl	-0.101
4	Cl	-0.101
5	Cl	-0.101

	x	y	z	Total
	0.000	0.000	-2.349	2.349
CHELPG
AIM
ESP

<r²>	244.317
(<r²>)^1/2	15.631

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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