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	hartrees
Energy at 0K	-1797.415641
Energy at 298.15K	-1797.417539
Nuclear repulsion energy	465.441644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1352	1295	126.72
2	A₁	486	466	14.69
3	A₁	259	248	0.97
4	E	597	572	231.03
4	E	597	572	230.94
5	E	328	315	9.22
5	E	328	315	9.23
6	E	184	176	0.03
6	E	184	176	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.429
O2	0.000	0.000	1.881
Cl3	0.000	1.814	-0.421
Cl4	1.571	-0.907	-0.421
Cl5	-1.571	-0.907	-0.421

	P1	O2	Cl3	Cl4	Cl5
P1		1.4522	2.0036	2.0036	2.0036
O2	1.4522		2.9315	2.9315	2.9315
Cl3	2.0036	2.9315		3.1421	3.1421
Cl4	2.0036	2.9315	3.1421		3.1421
Cl5	2.0036	2.9315	3.1421	3.1421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	115.121	O2	P1	Cl4	115.121
O2	P1	Cl5	115.121	Cl3	P1	Cl4	103.276
Cl3	P1	Cl5	103.276	Cl4	P1	Cl5	103.276

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.402
2	O	-0.178
3	Cl	-0.075
4	Cl	-0.075
5	Cl	-0.075

	x	y	z	Total
	0.000	0.000	-2.158	2.158
CHELPG
AIM
ESP

<r²>	241.960
(<r²>)^1/2	15.555

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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