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	hartrees
Energy at 0K	-1796.525443
Energy at 298.15K	-1796.527350
HF Energy	-1796.525443
Nuclear repulsion energy	462.190529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1328	1262	149.36
2	A₁	484	460	19.83
3	A₁	270	257	3.14
4	E	602	572	257.96
4	E	602	572	257.95
5	E	331	315	11.23
5	E	331	315	11.23
6	E	187	177	0.01
6	E	187	177	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.424
O2	0.000	0.000	1.891
Cl3	0.000	1.829	-0.421
Cl4	1.584	-0.915	-0.421
Cl5	-1.584	-0.915	-0.421

	P1	O2	Cl3	Cl4	Cl5
P1		1.4670	2.0152	2.0152	2.0152
O2	1.4670		2.9483	2.9483	2.9483
Cl3	2.0152	2.9483		3.1687	3.1687
Cl4	2.0152	2.9483	3.1687		3.1687
Cl5	2.0152	2.9483	3.1687	3.1687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.795	O2	P1	Cl4	114.795
O2	P1	Cl5	114.795	Cl3	P1	Cl4	103.662
Cl3	P1	Cl5	103.662	Cl4	P1	Cl5	103.662

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	P	0.665
2	O	-0.419
3	Cl	-0.082
4	Cl	-0.082
5	Cl	-0.082

	x	y	z	Total
	0.000	0.000	-2.103	2.103
CHELPG
AIM
ESP

<r²>	246.096
(<r²>)^1/2	15.687

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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