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	hartrees
Energy at 0K	-938.924580
Energy at 298.15K	-938.929451
HF Energy	-937.586475
Nuclear repulsion energy	529.431371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	954	892	352.73
2	A₁	776	725	25.90
3	A₁	635	594	3.03
4	A₁	552	516	114.17
5	A₁	422	395	4.91
6	A₁	302	282	0.09
7	A₂	483	452	0.00
8	A₂	327	306	0.00
9	B₁	1047	979	412.65
10	B₁	549	513	47.11
11	B₁	472	441	3.49
12	B₂	4499	4207	831616.20
13	B₂	858	802	32.71
14	B₂	521	487	18.85
15	B₂	226	211	0.07

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.163
F2	0.000	1.224	1.130
F3	0.000	-1.224	1.130
F4	1.573	0.000	0.054
F5	-1.573	0.000	0.054
F6	0.000	0.936	-1.319
F7	0.000	-0.936	-1.319

	P1	F2	F3	F4	F5	F6	F7
P1		1.5597	1.5597	1.5765	1.5765	1.7530	1.7530
F2	1.5597		2.4472	2.2644	2.2644	2.4661	3.2655
F3	1.5597	2.4472		2.2644	2.2644	3.2655	2.4661
F4	1.5765	2.2644	2.2644		3.1455	2.2884	2.2884
F5	1.5765	2.2644	2.2644	3.1455		2.2884	2.2884
F6	1.7530	2.4661	3.2655	2.2884	2.2884		1.8723
F7	1.7530	3.2655	2.4661	2.2884	2.2884	1.8723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.353	F2	P1	F4	92.444
F2	P1	F5	92.444	F2	P1	F6	96.047
F2	P1	F7	160.601	F3	P1	F4	92.444
F3	P1	F5	92.444	F3	P1	F6	160.601
F3	P1	F7	96.047	F4	P1	F5	172.112
F4	P1	F6	86.666	F4	P1	F7	86.666
F5	P1	F6	86.666	F5	P1	F7	86.666
F6	P1	F7	64.554

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)

using model chemistry: MP3/TZVP

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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All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: MP3/TZVP

States and conformations

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)