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	hartrees
Energy at 0K	-938.928497
Energy at 298.15K
HF Energy	-937.398458
Nuclear repulsion energy	532.831221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	950	900	252.72
2	A₁	773	733	19.30
3	A₁	630	597	2.70
4	A₁	553	524	87.81
5	A₁	424	402	3.92
6	A₁	305	289	0.01
7	A₂	475	450	0.00
8	A₂	319	303	0.00
9	B₁	1063	1007	307.25
10	B₁	544	515	31.63
11	B₁	458	433	2.12
12	B₂	922	873	2.60
13	B₂	516	488	10.14
14	B₂	224	213	0.02
15	B₂	868i	822i	1056.60

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.165
F2	0.000	1.215	1.122
F3	0.000	-1.215	1.122
F4	1.558	0.000	0.053
F5	-1.558	0.000	0.053
F6	0.000	0.937	-1.313
F7	0.000	-0.937	-1.313

	P1	F2	F3	F4	F5	F6	F7
P1		1.5469	1.5469	1.5619	1.5619	1.7497	1.7497
F2	1.5469		2.4298	2.2463	2.2463	2.4510	3.2498
F3	1.5469	2.4298		2.2463	2.2463	3.2498	2.4510
F4	1.5619	2.2463	2.2463		3.1160	2.2743	2.2743
F5	1.5619	2.2463	2.2463	3.1160		2.2743	2.2743
F6	1.7497	2.4510	3.2498	2.2743	2.2743		1.8742
F7	1.7497	3.2498	2.4510	2.2743	2.2743	1.8742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.510	F2	P1	F4	92.528
F2	P1	F5	92.528	F2	P1	F6	95.862
F2	P1	F7	160.628	F3	P1	F4	92.528
F3	P1	F5	92.528	F3	P1	F6	160.628
F3	P1	F7	95.862	F4	P1	F5	171.829
F4	P1	F6	86.551	F4	P1	F7	86.551
F5	P1	F6	86.551	F5	P1	F7	86.551
F6	P1	F7	64.766

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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