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	hartrees
Energy at 0K	-1788.423563
Energy at 298.15K	-1788.424528
HF Energy	-1788.423563
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1133	1113	48.68
2	A₁	336	330	18.43
3	A₁	179	176	3.73
4	E	421	414	152.16
4	E	421	414	152.14
5	E	241	237	3.18
5	E	241	237	3.19
6	E	129	127	0.40
6	E	129	127	0.40

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.531
O2	0.000	0.000	2.094
Cl3	0.000	2.002	-0.485
Cl4	1.734	-1.001	-0.485
Cl5	-1.734	-1.001	-0.485

	P1	O2	Cl3	Cl4	Cl5
P1		1.5633	2.2449	2.2449	2.2449
O2	1.5633		3.2646	3.2646	3.2646
Cl3	2.2449	3.2646		3.4680	3.4680
Cl4	2.2449	3.2646	3.4680		3.4680
Cl5	2.2449	3.2646	3.4680	3.4680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	115.002	O2	P1	Cl4	115.002
O2	P1	Cl5	115.002	Cl3	P1	Cl4	103.417
Cl3	P1	Cl5	103.417	Cl4	P1	Cl5	103.417

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

using model chemistry: B97D3/3-21G

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	0.787
2	O	-0.401
3	Cl	-0.129
4	Cl	-0.129
5	Cl	-0.129

	x	y	z	Total
	0.000	0.000	-0.205	0.205
CHELPG
AIM
ESP

	x	y	z
x	9.946	0.000	0.000
y	0.000	9.946	-0.000
z	0.000	-0.000	6.802

<r²>	292.638
(<r²>)^1/2	17.107

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

using model chemistry: B97D3/3-21G

States and conformations

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