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	hartrees
Energy at 0K	-2642.737755
Energy at 298.15K	-2642.739165
Nuclear repulsion energy	795.644155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	384	369	0.00
2	A₁'	287	276	0.00
3	A₂"	482	463	361.55
4	A₂"	292	280	7.39
5	E'	571	549	191.52
5	E'	571	549	191.45
6	E'	264	254	3.25
6	E'	264	254	3.26
7	E'	84	80	0.40
7	E'	84	80	0.40
8	E"	252	242	0.00
8	E"	252	242	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.055	0.000
Cl3	1.780	-1.028	0.000
Cl4	-1.780	-1.028	0.000
Cl5	0.000	0.000	2.148
Cl6	0.000	0.000	-2.148

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0554	2.0554	2.0554	2.1484	2.1484
Cl2	2.0554		3.5601	3.5601	2.9733	2.9733
Cl3	2.0554	3.5601		3.5601	2.9733	2.9733
Cl4	2.0554	3.5601	3.5601		2.9733	2.9733
Cl5	2.1484	2.9733	2.9733	2.9733		4.2969
Cl6	2.1484	2.9733	2.9733	2.9733	4.2969

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: B1B95/cc-pVDZ

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	0.373
2	Cl	-0.017
3	Cl	-0.017
4	Cl	-0.017
5	Cl	-0.162
6	Cl	-0.162

<r²>	419.203
(<r²>)^1/2	20.474

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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