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	hartrees
Energy at 0K	-2641.758402
Energy at 298.15K	-2641.759889
HF Energy	-2641.758402
Nuclear repulsion energy	801.833618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	393	378	0.00
2	A₁'	286	275	0.00
3	A₂"	470	452	339.53
4	A₂"	296	285	6.99
5	E'	580	557	173.74
5	E'	580	557	173.75
6	E'	271	260	2.69
6	E'	271	260	2.69
7	E'	89	86	0.47
7	E'	89	86	0.47
8	E"	258	248	0.00
8	E"	258	248	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.036	0.000
Cl3	1.763	-1.018	0.000
Cl4	-1.763	-1.018	0.000
Cl5	0.000	0.000	2.137
Cl6	0.000	0.000	-2.137

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0362	2.0362	2.0362	2.1371	2.1371
Cl2	2.0362		3.5267	3.5267	2.9518	2.9518
Cl3	2.0362	3.5267		3.5267	2.9518	2.9518
Cl4	2.0362	3.5267	3.5267		2.9518	2.9518
Cl5	2.1371	2.9518	2.9518	2.9518		4.2742
Cl6	2.1371	2.9518	2.9518	2.9518	4.2742

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: HSEh1PBE/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	0.553
2	Cl	-0.052
3	Cl	-0.052
4	Cl	-0.052
5	Cl	-0.199
6	Cl	-0.199

<r²>	413.388
(<r²>)^1/2	20.332

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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