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	hartrees
Energy at 0K	-2642.101221
Energy at 298.15K	-2642.102681
Nuclear repulsion energy	801.019846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	390	375	0.00
2	A₁'	286	275	0.00
3	A₂"	471	453	330.97
4	A₂"	297	285	5.95
5	E'	577	555	173.61
5	E'	577	555	173.62
6	E'	270	260	2.51
6	E'	270	260	2.51
7	E'	89	85	0.43
7	E'	89	85	0.43
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	2.039	0.000
Cl3	1.766	-1.020	0.000
Cl4	-1.766	-1.020	0.000
Cl5	0.000	0.000	2.138
Cl6	0.000	0.000	-2.138

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0392	2.0392	2.0392	2.1377	2.1377
Cl2	2.0392		3.5320	3.5320	2.9544	2.9544
Cl3	2.0392	3.5320		3.5320	2.9544	2.9544
Cl4	2.0392	3.5320	3.5320		2.9544	2.9544
Cl5	2.1377	2.9544	2.9544	2.9544		4.2754
Cl6	2.1377	2.9544	2.9544	2.9544	4.2754

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: B3PW91/6-31G(2df,p)

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	0.478
2	Cl	-0.027
3	Cl	-0.027
4	Cl	-0.027
5	Cl	-0.198
6	Cl	-0.198

<r²>	413.788
(<r²>)^1/2	20.342

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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