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	hartrees
Energy at 0K	-2638.386857
Energy at 298.15K	-2638.388643
Nuclear repulsion energy	803.828681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	424	386	0.00
2	A₁'	298	271	0.00
3	A₂"	472	429	399.87
4	A₂"	321	293	9.73
5	E'	627	571	171.34
5	E'	627	571	171.34
6	E'	294	267	4.27
6	E'	294	267	4.27
7	E'	104	95	0.45
7	E'	104	95	0.45
8	E"	279	254	0.00
8	E"	279	254	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.023	0.000
Cl3	1.752	-1.012	0.000
Cl4	-1.752	-1.012	0.000
Cl5	0.000	0.000	2.144
Cl6	0.000	0.000	-2.144

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0233	2.0233	2.0233	2.1438	2.1438
Cl2	2.0233		3.5045	3.5045	2.9478	2.9478
Cl3	2.0233	3.5045		3.5045	2.9478	2.9478
Cl4	2.0233	3.5045	3.5045		2.9478	2.9478
Cl5	2.1438	2.9478	2.9478	2.9478		4.2876
Cl6	2.1438	2.9478	2.9478	2.9478	4.2876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	P1	Cl3	120.000	Cl2	P1	Cl4	120.000
Cl2	P1	Cl5	90.000	Cl2	P1	Cl6	90.000
Cl3	P1	Cl4	120.000	Cl3	P1	Cl5	90.000
Cl3	P1	Cl6	90.000	Cl4	P1	Cl5	90.000
Cl4	P1	Cl6	90.000	Cl5	P1	Cl6	180.000

All results from a given calculation for PCl₅ (Phosphorus pentachloride)

using model chemistry: HF/aug-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	1.366
2	Cl	-0.169
3	Cl	-0.169
4	Cl	-0.169
5	Cl	-0.429
6	Cl	-0.429

<r²>	412.597
(<r²>)^1/2	20.312

All results from a given calculation for PCl5 (Phosphorus pentachloride)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for PCl₅ (Phosphorus pentachloride)