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	hartrees
Energy at 0K	-934.677732
Energy at 298.15K
HF Energy	-934.410873
Nuclear repulsion energy	514.548764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	981	981	227.97
2	A₁	754	754	1.11
3	A₁	674	674	7.03
4	A₁	519	519	98.35
5	A₁	394	394	9.90
6	A₁	257	257	0.05
7	A₂	394	394	0.00
8	A₂	268	268	0.00
9	B₁	1086	1086	209.07
10	B₁	451	451	55.51
11	B₁	379	379	3.63
12	B₂	1006	1006	75.90
13	B₂	439	439	40.06
14	B₂	260	260	0.24
15	B₂	179	179	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.182
F2	0.000	1.274	1.169
F3	0.000	-1.274	1.169
F4	1.618	0.000	0.041
F5	-1.618	0.000	0.041
F6	0.000	0.931	-1.361
F7	0.000	-0.931	-1.361

	P1	F2	F3	F4	F5	F6	F7
P1		1.6121	1.6121	1.6239	1.6239	1.8020	1.8020
F2	1.6121		2.5482	2.3482	2.3482	2.5535	3.3566
F3	1.6121	2.5482		2.3482	2.3482	3.3566	2.5535
F4	1.6239	2.3482	2.3482		3.2356	2.3345	2.3345
F5	1.6239	2.3482	2.3482	3.2356		2.3345	2.3345
F6	1.8020	2.5535	3.3566	2.3345	2.3345		1.8627
F7	1.8020	3.3566	2.5535	2.3345	2.3345	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.434	F2	P1	F4	93.046
F2	P1	F5	93.046	F2	P1	F6	96.663
F2	P1	F7	158.903	F3	P1	F4	93.046
F3	P1	F5	93.046	F3	P1	F6	158.903
F3	P1	F7	96.663	F4	P1	F5	170.049
F4	P1	F6	85.742	F4	P1	F7	85.742
F5	P1	F6	85.742	F5	P1	F7	85.742
F6	P1	F7	62.240

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

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