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	hartrees
Energy at 0K	-2641.200750
Energy at 298.15K	-2641.201900
Nuclear repulsion energy	786.828330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	359	355	0.00
2	A₁'	259	256	0.00
3	A₂"	412	407	317.12
4	A₂"	285	281	5.23
5	E'	530	524	175.93
5	E'	530	524	176.03
6	E'	252	249	2.41
6	E'	252	249	2.41
7	E'	83	82	0.71
7	E'	83	82	0.71
8	E"	244	241	0.00
8	E"	244	241	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.074	0.000
Cl3	1.796	-1.037	0.000
Cl4	-1.796	-1.037	0.000
Cl5	0.000	0.000	2.179
Cl6	0.000	0.000	-2.179

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0742	2.0742	2.0742	2.1790	2.1790
Cl2	2.0742		3.5926	3.5926	3.0084	3.0084
Cl3	2.0742	3.5926		3.5926	3.0084	3.0084
Cl4	2.0742	3.5926	3.5926		3.0084	3.0084
Cl5	2.1790	3.0084	3.0084	3.0084		4.3581
Cl6	2.1790	3.0084	3.0084	3.0084	4.3581

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: PBEPBE/6-31+G**

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	-0.392
2	Cl	0.178
3	Cl	0.178
4	Cl	0.178
5	Cl	-0.072
6	Cl	-0.072

<r²>	428.765
(<r²>)^1/2	20.707

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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