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	hartrees
Energy at 0K	-1796.999291
Energy at 298.15K	-1797.001152
Nuclear repulsion energy	460.417431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1312	1255	144.33
2	A₁	473	452	19.96
3	A₁	266	255	2.95
4	E	589	564	255.34
4	E	589	564	255.36
5	E	327	312	9.73
5	E	327	312	9.74
6	E	184	176	0.01
6	E	184	176	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.426
O2	0.000	0.000	1.896
Cl3	0.000	1.837	-0.423
Cl4	1.591	-0.919	-0.423
Cl5	-1.591	-0.919	-0.423

	P1	O2	Cl3	Cl4	Cl5
P1		1.4702	2.0236	2.0236	2.0236
O2	1.4702		2.9583	2.9583	2.9583
Cl3	2.0236	2.9583		3.1819	3.1819
Cl4	2.0236	2.9583	3.1819		3.1819
Cl5	2.0236	2.9583	3.1819	3.1819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.793	O2	P1	Cl4	114.793
O2	P1	Cl5	114.793	Cl3	P1	Cl4	103.664
Cl3	P1	Cl5	103.664	Cl4	P1	Cl5	103.664

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	P	0.668	0.319
2	O	-0.416	-0.301
3	Cl	-0.084	-0.005
4	Cl	-0.084	-0.007
5	Cl	-0.084	-0.006

	x	y	z	Total
	0.000	0.000	-2.060	2.060
CHELPG
AIM
ESP	-0.006	0.012	-2.049	2.049

<r²>	247.713
(<r²>)^1/2	15.739

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

using model chemistry: B3PW91/6-31G*

States and conformations

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