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	hartrees
Energy at 0K	-2642.538206
Energy at 298.15K	-2642.539573
Nuclear repulsion energy	795.538548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	378	361	0.00
2	A₁'	272	260	0.00
3	A₂"	437	417	381.63
4	A₂"	297	283	9.23
5	E'	557	532	200.16
5	E'	557	532	200.18
6	E'	269	256	3.75
6	E'	269	256	3.75
7	E'	89	85	0.57
7	E'	89	85	0.57
8	E"	258	246	0.00
8	E"	258	246	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.047	0.000
Cl3	1.773	-1.023	0.000
Cl4	-1.773	-1.023	0.000
Cl5	0.000	0.000	2.163
Cl6	0.000	0.000	-2.163

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0467	2.0467	2.0467	2.1625	2.1625
Cl2	2.0467		3.5450	3.5450	2.9775	2.9775
Cl3	2.0467	3.5450		3.5450	2.9775	2.9775
Cl4	2.0467	3.5450	3.5450		2.9775	2.9775
Cl5	2.1625	2.9775	2.9775	2.9775		4.3251
Cl6	2.1625	2.9775	2.9775	2.9775	4.3251

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: mPW1PW91/6-311G*

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	0.652
2	Cl	-0.063
3	Cl	-0.063
4	Cl	-0.063
5	Cl	-0.232
6	Cl	-0.232

<r²>	421.429
(<r²>)^1/2	20.529

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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