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	hartrees
Energy at 0K	-1797.434338
Energy at 298.15K	-1797.436142
HF Energy	-1797.434338
Nuclear repulsion energy	459.344953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1313	1269	135.55
2	A₁	456	441	14.86
3	A₁	255	246	0.86
4	E	562	543	232.46
4	E	562	543	232.46
5	E	320	309	7.57
5	E	320	309	7.57
6	E	180	174	0.05
6	E	180	174	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.432
O2	0.000	0.000	1.894
Cl3	0.000	1.843	-0.424
Cl4	1.596	-0.921	-0.424
Cl5	-1.596	-0.921	-0.424

	P1	O2	Cl3	Cl4	Cl5
P1		1.4625	2.0316	2.0316	2.0316
O2	1.4625		2.9613	2.9613	2.9613
Cl3	2.0316	2.9613		3.1915	3.1915
Cl4	2.0316	2.9613	3.1915		3.1915
Cl5	2.0316	2.9613	3.1915	3.1915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.907	O2	P1	Cl4	114.907
O2	P1	Cl5	114.907	Cl3	P1	Cl4	103.530
Cl3	P1	Cl5	103.530	Cl4	P1	Cl5	103.530

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.750
2	O	-0.403
3	Cl	-0.116
4	Cl	-0.116
5	Cl	-0.116

	x	y	z	Total
	0.000	0.000	-2.273	2.273
CHELPG
AIM
ESP

	x	y	z
x	9.314	0.000	0.000
y	0.000	9.321	0.002
z	0.000	0.002	7.616

<r²>	248.516
(<r²>)^1/2	15.764

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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