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	hartrees
Energy at 0K	-2638.387500
Energy at 298.15K	-2638.389261
HF Energy	-2638.387500
Nuclear repulsion energy	804.077980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	424	384	0.00
2	A₁'	298	269	0.00
3	A₂"	470	426	400.28
4	A₂"	321	291	10.03
5	E'	628	568	171.29
5	E'	628	568	171.29
6	E'	294	266	4.34
6	E'	294	266	4.34
7	E'	104	94	0.44
7	E'	104	94	0.44
8	E"	280	253	0.00
8	E"	280	253	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.022	0.000
Cl3	1.751	-1.011	0.000
Cl4	-1.751	-1.011	0.000
Cl5	0.000	0.000	2.144
Cl6	0.000	0.000	-2.144

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0222	2.0222	2.0222	2.1439	2.1439
Cl2	2.0222		3.5025	3.5025	2.9471	2.9471
Cl3	2.0222	3.5025		3.5025	2.9471	2.9471
Cl4	2.0222	3.5025	3.5025		2.9471	2.9471
Cl5	2.1439	2.9471	2.9471	2.9471		4.2878
Cl6	2.1439	2.9471	2.9471	2.9471	4.2878

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: HF/daug-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	2.398
2	Cl	-0.324
3	Cl	-0.324
4	Cl	-0.324
5	Cl	-0.713
6	Cl	-0.713

<r²>	412.370
(<r²>)^1/2	20.307

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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