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	hartrees
Energy at 0K	-1797.242151
Energy at 298.15K	-1797.243945
Nuclear repulsion energy	457.433848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1293	1246	161.80
2	A₁	454	438	18.42
3	A₁	258	248	2.16
4	E	567	547	248.36
4	E	567	547	248.37
5	E	320	308	9.48
5	E	320	308	9.48
6	E	180	174	0.01
6	E	180	174	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.428
O2	0.000	0.000	1.901
Cl3	0.000	1.852	-0.424
Cl4	1.603	-0.926	-0.424
Cl5	-1.603	-0.926	-0.424

	P1	O2	Cl3	Cl4	Cl5
P1		1.4724	2.0384	2.0384	2.0384
O2	1.4724		2.9722	2.9722	2.9722
Cl3	2.0384	2.9722		3.2069	3.2069
Cl4	2.0384	2.9722	3.2069		3.2069
Cl5	2.0384	2.9722	3.2069	3.2069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.727	O2	P1	Cl4	114.727
O2	P1	Cl5	114.727	Cl3	P1	Cl4	103.742
Cl3	P1	Cl5	103.742	Cl4	P1	Cl5	103.742

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

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

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	ESP
1	P	0.365	0.376
2	O	-0.417	-0.340
3	Cl	0.017	-0.011
4	Cl	0.017	-0.013
5	Cl	0.017	-0.012

	x	y	z	Total
	0.000	0.000	-2.280	2.280
CHELPG
AIM
ESP	-0.006	0.012	-2.255	2.255

<r²>	251.111
(<r²>)^1/2	15.846

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

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

States and conformations

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