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	hartrees
Energy at 0K	-939.497275
Energy at 298.15K	-939.502086
HF Energy	-937.642897
Nuclear repulsion energy	531.343158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	928	883	305.43
2	A₁	774	737	22.09
3	A₁	651	620	0.01
4	A₁	544	518	97.26
5	A₁	427	406	2.10
6	A₁	294	280	0.02
7	A₂	470	447	0.00
8	A₂	325	309	0.00
9	B₁	1001	952	353.72
10	B₁	535	509	38.58
11	B₁	463	441	1.71
12	B₂	5723	5445	1933224.00
13	B₂	847	806	19.08
14	B₂	509	484	16.41
15	B₂	218	208	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.224	1.122
F3	0.000	-1.224	1.122
F4	1.569	0.000	0.053
F5	-1.569	0.000	0.053
F6	0.000	0.927	-1.313
F7	0.000	-0.927	-1.313

	P1	F2	F3	F4	F5	F6	F7
P1		1.5533	1.5533	1.5735	1.5735	1.7462	1.7462
F2	1.5533		2.4482	2.2596	2.2596	2.4537	3.2499
F3	1.5533	2.4482		2.2596	2.2596	3.2499	2.4537
F4	1.5735	2.2596	2.2596		3.1387	2.2780	2.2780
F5	1.5735	2.2596	2.2596	3.1387		2.2780	2.2780
F6	1.7462	2.4537	3.2499	2.2780	2.2780		1.8550
F7	1.7462	3.2499	2.4537	2.2780	2.2780	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.007	F2	P1	F4	92.545
F2	P1	F5	92.545	F2	P1	F6	95.913
F2	P1	F7	160.079	F3	P1	F4	92.545
F3	P1	F5	92.545	F3	P1	F6	160.079
F3	P1	F7	95.913	F4	P1	F5	171.726
F4	P1	F6	86.496	F4	P1	F7	86.496
F5	P1	F6	86.496	F5	P1	F7	86.496
F6	P1	F7	64.166

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

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