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	hartrees
Energy at 0K	-1796.519521
Energy at 298.15K	-1796.521218
Nuclear repulsion energy	455.643940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1268	1255	134.50
2	A₁	433	428	20.82
3	A₁	254	252	1.98
4	E	535	530	258.48
4	E	535	530	258.48
5	E	308	305	4.80
5	E	308	305	4.80
6	E	180	178	0.00
6	E	180	178	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.436
O2	0.000	0.000	1.913
Cl3	0.000	1.856	-0.428
Cl4	1.608	-0.928	-0.428
Cl5	-1.608	-0.928	-0.428

	P1	O2	Cl3	Cl4	Cl5
P1		1.4770	2.0477	2.0477	2.0477
O2	1.4770		2.9879	2.9879	2.9879
Cl3	2.0477	2.9879		3.2153	3.2153
Cl4	2.0477	2.9879	3.2153		3.2153
Cl5	2.0477	2.9879	3.2153	3.2153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.966	O2	P1	Cl4	114.966
O2	P1	Cl5	114.966	Cl3	P1	Cl4	103.460
Cl3	P1	Cl5	103.460	Cl4	P1	Cl5	103.460

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

using model chemistry: PBEPBE/6-311G*

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	0.767
2	O	-0.395
3	Cl	-0.124
4	Cl	-0.124
5	Cl	-0.124

	x	y	z	Total
	0.000	0.000	-1.894	1.894
CHELPG
AIM
ESP

<r²>	253.090
(<r²>)^1/2	15.909

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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