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	hartrees
Energy at 0K	-1797.233524
Energy at 298.15K	-1797.235337
Nuclear repulsion energy	457.556266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1301	1250	137.98
2	A₁	458	440	19.96
3	A₁	262	252	2.76
4	E	573	551	249.41
4	E	573	551	249.39
5	E	321	309	8.40
5	E	321	309	8.40
6	E	181	174	0.02
6	E	181	174	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.431
O2	0.000	0.000	1.903
Cl3	0.000	1.850	-0.425
Cl4	1.602	-0.925	-0.425
Cl5	-1.602	-0.925	-0.425

	P1	O2	Cl3	Cl4	Cl5
P1		1.4720	2.0383	2.0383	2.0383
O2	1.4720		2.9735	2.9735	2.9735
Cl3	2.0383	2.9735		3.2039	3.2039
Cl4	2.0383	2.9735	3.2039		3.2039
Cl5	2.0383	2.9735	3.2039	3.2039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.833	O2	P1	Cl4	114.833
O2	P1	Cl5	114.833	Cl3	P1	Cl4	103.617
Cl3	P1	Cl5	103.617	Cl4	P1	Cl5	103.616

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

using model chemistry: B3LYP/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	0.685
2	O	-0.415
3	Cl	-0.090
4	Cl	-0.090
5	Cl	-0.090

	x	y	z	Total
	0.000	0.000	-2.020	2.020
CHELPG
AIM
ESP

<r²>	250.628
(<r²>)^1/2	15.831

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

using model chemistry: B3LYP/6-31G**

States and conformations

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