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	hartrees
Energy at 0K	-2642.579765
Energy at 298.15K	-2642.581110
HF Energy	-2642.579765
Nuclear repulsion energy	797.002333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	375	361	0.00
2	A₁'	270	259	0.00
3	A₂"	437	421	331.84
4	A₂"	293	282	4.74
5	E'	554	533	170.96
5	E'	554	533	170.94
6	E'	267	257	2.02
6	E'	267	257	2.02
7	E'	88	85	0.54
7	E'	88	85	0.54
8	E"	255	245	0.00
8	E"	255	245	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.038	0.000
Cl3	1.765	-1.019	0.000
Cl4	-1.765	-1.019	0.000
Cl5	0.000	0.000	2.155
Cl6	0.000	0.000	-2.155

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0376	2.0376	2.0376	2.1549	2.1549
Cl2	2.0376		3.5292	3.5292	2.9657	2.9657
Cl3	2.0376	3.5292		3.5292	2.9657	2.9657
Cl4	2.0376	3.5292	3.5292		2.9657	2.9657
Cl5	2.1549	2.9657	2.9657	2.9657		4.3098
Cl6	2.1549	2.9657	2.9657	2.9657	4.3098

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: B3LYP/Def2TZVPP

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	0.644
2	Cl	-0.072
3	Cl	-0.072
4	Cl	-0.072
5	Cl	-0.214
6	Cl	-0.214

<r²>	418.084
(<r²>)^1/2	20.447

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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