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	hartrees
Energy at 0K	-938.841770
Energy at 298.15K	-938.845881
HF Energy	-937.418278
Nuclear repulsion energy	517.480615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	896	876
2	A₁	712	696
3	A₁	588	575
4	A₁	508	497
5	A₁	389	381
6	A₁	262	256
7	A₂	424	415
8	A₂	288	281
9	B₁	988	966
10	B₁	488	478
11	B₁	414	405
12	B₂	1082	1058
13	B₂	665	650
14	B₂	385	376
15	B₂	123	121

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.170
F2	0.000	1.258	1.150
F3	0.000	-1.258	1.150
F4	1.608	0.000	0.058
F5	-1.608	0.000	0.058
F6	0.000	0.957	-1.349
F7	0.000	-0.957	-1.349

	P1	F2	F3	F4	F5	F6	F7
P1		1.5950	1.5950	1.6123	1.6123	1.7958	1.7958
F2	1.5950		2.5169	2.3160	2.3160	2.5175	3.3401
F3	1.5950	2.5169		2.3160	2.3160	3.3401	2.5175
F4	1.6123	2.3160	2.3160		3.2168	2.3415	2.3415
F5	1.6123	2.3160	2.3160	3.2168		2.3415	2.3415
F6	1.7958	2.5175	3.3401	2.3415	2.3415		1.9143
F7	1.7958	3.3401	2.5175	2.3415	2.3415	1.9143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.179	F2	P1	F4	92.454
F2	P1	F5	92.454	F2	P1	F6	95.702
F2	P1	F7	160.119	F3	P1	F4	92.454
F3	P1	F5	92.454	F3	P1	F6	160.119
F3	P1	F7	95.702	F4	P1	F5	172.008
F4	P1	F6	86.620	F4	P1	F7	86.620
F5	P1	F6	86.620	F5	P1	F7	86.620
F6	P1	F7	64.417

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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: QCISD(T)/aug-cc-pVDZ

States and conformations

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