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	hartrees
Energy at 0K	-67.175569
Energy at 298.15K	-67.176669
Nuclear repulsion energy	77.999891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1004	978	100.76
2	A₁	366	357	17.85
3	A₁	192	187	4.16
4	E	464	452	168.89
4	E	464	452	168.88
5	E	240	234	11.15
5	E	240	234	11.16
6	E	132	128	0.05
6	E	132	128	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.321
O2	0.000	0.000	1.904
Cl3	0.000	2.013	-0.620
Cl4	1.743	-1.006	-0.620
Cl5	-1.743	-1.006	-0.620

	P1	O2	Cl3	Cl4	Cl5
P1		1.5823	2.2223	2.2223	2.2223
O2	1.5823		3.2283	3.2283	3.2283
Cl3	2.2223	3.2283		3.4866	3.4866
Cl4	2.2223	3.2283	3.4866		3.4866
Cl5	2.2223	3.2283	3.4866	3.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	115.068	O2	P1	Cl4	115.068
O2	P1	Cl5	115.068	Cl3	P1	Cl4	103.340
Cl3	P1	Cl5	103.340	Cl4	P1	Cl5	103.340

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

using model chemistry: B3LYP/CEP-121G

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	0.592
2	O	-0.388
3	Cl	-0.068
4	Cl	-0.068
5	Cl	-0.068

	x	y	z	Total
	0.000	0.000	-1.677	1.677
CHELPG
AIM
ESP

	x	y	z
x	10.683	0.000	0.000
y	0.000	10.684	-0.000
z	0.000	-0.000	7.839

<r²>	150.901
(<r²>)^1/2	12.284

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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