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	hartrees
Energy at 0K	-840.603622
Energy at 298.15K
HF Energy	-840.156115
Nuclear repulsion energy	406.746935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	809	809	0.00	10.03	0.00	0.00
2	A₁'	647	647	0.00	1.72	0.75	0.85
3	A₂"	953	953	420.30	0.00	0.75	0.86
4	A₂"	569	569	58.24	0.00	0.75	0.86
5	E'	1021	1021	280.63	0.66	0.75	0.86
5	E'	1021	1021	280.63	0.66	0.75	0.86
6	E'	525	525	41.14	0.61	0.75	0.86
6	E'	525	525	41.14	0.61	0.75	0.86
7	E'	170	170	0.05	0.26	0.75	0.86
7	E'	170	170	0.05	0.26	0.75	0.86
8	E"	506	506	0.00	1.09	0.75	0.86
8	E"	506	506	0.00	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.545	0.000
F3	1.338	-0.773	0.000
F4	-1.338	-0.773	0.000
F5	0.000	0.000	1.584
F6	0.000	0.000	-1.584

	P1	F2	F3	F4	F5	F6
P1		1.5452	1.5452	1.5452	1.5835	1.5835
F2	1.5452		2.6763	2.6763	2.2125	2.2125
F3	1.5452	2.6763		2.6763	2.2125	2.2125
F4	1.5452	2.6763	2.6763		2.2125	2.2125
F5	1.5835	2.2125	2.2125	2.2125		3.1671
F6	1.5835	2.2125	2.2125	2.2125	3.1671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	120.000	F2	P1	F4	120.000
F2	P1	F5	90.000	F2	P1	F6	90.000
F3	P1	F4	120.000	F3	P1	F5	90.000
F3	P1	F6	90.000	F4	P1	F5	90.000
F4	P1	F6	90.000	F5	P1	F6	180.000

All results from a given calculation for PF₅ (Phosphorus pentafluoride)

using model chemistry: B2PLYP/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	1.192
2	F	-0.204
3	F	-0.204
4	F	-0.204
5	F	-0.289
6	F	-0.289

<r²>	133.235
(<r²>)^1/2	11.543

All results from a given calculation for PF5 (Phosphorus pentafluoride)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for PF₅ (Phosphorus pentafluoride)