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	hartrees
Energy at 0K	-2642.515527
Energy at 298.15K	-2642.517060
HF Energy	-2642.515527
Nuclear repulsion energy	801.168793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	401	383	0.00
2	A₁'	292	279	0.00
3	A₂"	477	456	323.22
4	A₂"	299	286	7.69
5	E'	586	560	159.80
5	E'	586	560	159.80
6	E'	273	261	2.82
6	E'	273	261	2.83
7	E'	91	87	0.43
7	E'	90	87	0.43
8	E"	259	248	0.00
8	E"	259	248	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.032	0.000
Cl3	1.760	-1.016	0.000
Cl4	-1.760	-1.016	0.000
Cl5	0.000	0.000	2.144
Cl6	0.000	0.000	-2.144

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0322	2.0322	2.0322	2.1442	2.1442
Cl2	2.0322		3.5198	3.5198	2.9542	2.9542
Cl3	2.0322	3.5198		3.5198	2.9542	2.9542
Cl4	2.0322	3.5198	3.5198		2.9542	2.9542
Cl5	2.1442	2.9542	2.9542	2.9542		4.2884
Cl6	2.1442	2.9542	2.9542	2.9542	4.2884

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: wB97X-D/aug-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	1.178
2	Cl	-0.160
3	Cl	-0.160
4	Cl	-0.160
5	Cl	-0.349
6	Cl	-0.349

<r²>	414.048
(<r²>)^1/2	20.348

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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