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	hartrees
Energy at 0K	-1788.854211
Energy at 298.15K	-1788.856210
HF Energy	-1788.854211
Nuclear repulsion energy	464.867387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1370	1298	129.44
2	A₁	496	470	20.84
3	A₁	279	265	4.02
4	E	608	576	257.28
4	E	608	576	257.60
5	E	339	321	10.14
5	E	339	321	10.15
6	E	197	187	0.11
6	E	197	187	0.11

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.434
O2	0.000	0.000	1.905
Cl3	0.000	1.810	-0.426
Cl4	1.567	-0.905	-0.426
Cl5	-1.567	-0.905	-0.426

	P1	O2	Cl3	Cl4	Cl5
P1		1.4708	2.0041	2.0041	2.0041
O2	1.4708		2.9514	2.9514	2.9514
Cl3	2.0041	2.9514		3.1350	3.1350
Cl4	2.0041	2.9514	3.1350		3.1350
Cl5	2.0041	2.9514	3.1350	3.1350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	115.426	O2	P1	Cl4	115.426
O2	P1	Cl5	115.426	Cl3	P1	Cl4	102.915
Cl3	P1	Cl5	102.915	Cl4	P1	Cl5	102.915

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

using model chemistry: wB97X-D/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	0.705
2	O	-0.354
3	Cl	-0.117
4	Cl	-0.117
5	Cl	-0.117

	x	y	z	Total
	0.000	0.000	-1.854	1.854
CHELPG
AIM
ESP

<r²>	243.372
(<r²>)^1/2	15.600

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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