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	hartrees
Energy at 0K	-939.406985
Energy at 298.15K	-939.411965
HF Energy	-937.632957
Nuclear repulsion energy	534.756967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	964	899	317.59
2	A₁	795	742	27.52
3	A₁	655	610	1.39
4	A₁	568	530	105.68
5	A₁	441	411	2.48
6	A₁	311	290	0.01
7	A₂	489	456	0.00
8	A₂	333	310	0.00
9	B₁	1044	974	378.37
10	B₁	558	521	42.39
11	B₁	479	447	2.56
12	B₂	6334	5907	2893573.00
13	B₂	877	818	2.30
14	B₂	532	496	55.09
15	B₂	233	217	1.20

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.163
F2	0.000	1.211	1.118
F3	0.000	-1.211	1.118
F4	1.558	0.000	0.051
F5	-1.558	0.000	0.051
F6	0.000	0.929	-1.304
F7	0.000	-0.929	-1.304

	P1	F2	F3	F4	F5	F6	F7
P1		1.5422	1.5422	1.5622	1.5622	1.7361	1.7361
F2	1.5422		2.4218	2.2432	2.2432	2.4381	3.2317
F3	1.5422	2.4218		2.2432	2.2432	3.2317	2.4381
F4	1.5622	2.2432	2.2432		3.1165	2.2645	2.2645
F5	1.5622	2.2432	2.2432	3.1165		2.2645	2.2645
F6	1.7361	2.4381	3.2317	2.2645	2.2645		1.8579
F7	1.7361	3.2317	2.4381	2.2645	2.2645	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.476	F2	P1	F4	92.531
F2	P1	F5	92.531	F2	P1	F6	95.914
F2	P1	F7	160.610	F3	P1	F4	92.531
F3	P1	F5	92.531	F3	P1	F6	160.610
F3	P1	F7	95.914	F4	P1	F5	171.822
F4	P1	F6	86.547	F4	P1	F7	86.547
F5	P1	F6	86.547	F5	P1	F7	86.547
F6	P1	F7	64.696

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

using model chemistry: MP3=FULL/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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All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

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