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	hartrees
Energy at 0K	-2613.427789
Energy at 298.15K	-2613.428608
Nuclear repulsion energy	758.725028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	378	337	0.00
2	A₁'	331	295	0.00
3	A₂"	563	502	192.91
4	A₂"	258	230	14.04
5	E'	568	507	115.11
5	E'	568	507	115.10
6	E'	230	205	9.85
6	E'	230	205	9.85
7	E'	63	56	0.00
7	E'	63	56	0.00
8	E"	219	195	0.00
8	E"	219	195	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
Cl2	0.000	2.176	0.000
Cl3	1.884	-1.088	0.000
Cl4	-1.884	-1.088	0.000
Cl5	0.000	0.000	2.222
Cl6	0.000	0.000	-2.222

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.1756	2.1756	2.1756	2.2224	2.2224
Cl2	2.1756		3.7682	3.7682	3.1100	3.1100
Cl3	2.1756	3.7682		3.7682	3.1100	3.1100
Cl4	2.1756	3.7682	3.7682		3.1100	3.1100
Cl5	2.2224	3.1100	3.1100	3.1100		4.4447
Cl6	2.2224	3.1100	3.1100	3.1100	4.4447

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/STO-3G

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	0.839
2	Cl	-0.143
3	Cl	-0.143
4	Cl	-0.143
5	Cl	-0.205
6	Cl	-0.205

<r²>	455.621
(<r²>)^1/2	21.345

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

using model chemistry: B3LYP/STO-3G

States and conformations

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