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	hartrees
Energy at 0K	-2641.332745
Energy at 298.15K	-2641.333936
Nuclear repulsion energy	784.183432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	360	358	0.00
2	A₁'	269	267	0.00
3	A₂"	452	449	325.23
4	A₂"	281	279	5.70
5	E'	530	527	181.56
5	E'	530	527	181.59
6	E'	253	252	2.02
6	E'	253	252	2.02
7	E'	76	76	0.45
7	E'	76	76	0.45
8	E"	244	242	0.00
8	E"	244	242	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.088	0.000
Cl3	1.809	-1.044	0.000
Cl4	-1.809	-1.044	0.000
Cl5	0.000	0.000	2.175
Cl6	0.000	0.000	-2.175

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0883	2.0883	2.0883	2.1754	2.1754
Cl2	2.0883		3.6171	3.6171	3.0156	3.0156
Cl3	2.0883	3.6171		3.6171	3.0156	3.0156
Cl4	2.0883	3.6171	3.6171		3.0156	3.0156
Cl5	2.1754	3.0156	3.0156	3.0156		4.3509
Cl6	2.1754	3.0156	3.0156	3.0156	4.3509

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/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	0.346
2	Cl	-0.017
3	Cl	-0.017
4	Cl	-0.017
5	Cl	-0.147
6	Cl	-0.147

<r²>	430.173
(<r²>)^1/2	20.741

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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