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	hartrees
Energy at 0K	-938.836249
Energy at 298.15K	-938.841082
HF Energy	-937.497262
Nuclear repulsion energy	528.926504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	946	903	345.12
2	A₁	765	731	27.27
3	A₁	646	617	0.09
4	A₁	546	521	128.03
5	A₁	418	399	11.33
6	A₁	306	292	0.04
7	A₂	478	456	0.00
8	A₂	320	306	0.00
9	B₁	1046	999	410.47
10	B₁	545	520	49.32
11	B₁	462	441	5.39
12	B₂	5627	5375	1929783.00
13	B₂	860	821	12.60
14	B₂	518	495	35.23
15	B₂	220	210	0.51

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.175
F2	0.000	1.223	1.135
F3	0.000	-1.223	1.135
F4	1.564	0.000	0.050
F5	-1.564	0.000	0.050
F6	0.000	0.938	-1.332
F7	0.000	-0.938	-1.332

	P1	F2	F3	F4	F5	F6	F7
P1		1.5542	1.5542	1.5691	1.5691	1.7753	1.7753
F2	1.5542		2.4451	2.2622	2.2622	2.4832	3.2793
F3	1.5542	2.4451		2.2622	2.2622	3.2793	2.4832
F4	1.5691	2.2622	2.2622		3.1282	2.2884	2.2884
F5	1.5691	2.2622	2.2622	3.1282		2.2884	2.2884
F6	1.7753	2.4832	3.2793	2.2884	2.2884		1.8761
F7	1.7753	3.2793	2.4832	2.2884	2.2884	1.8761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.737	F2	P1	F4	92.820
F2	P1	F5	92.820	F2	P1	F6	96.233
F2	P1	F7	160.029	F3	P1	F4	92.820
F3	P1	F5	92.820	F3	P1	F6	160.029
F3	P1	F7	96.233	F4	P1	F5	170.859
F4	P1	F6	86.121	F4	P1	F7	86.121
F5	P1	F6	86.121	F5	P1	F7	86.121
F6	P1	F7	63.796

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

using model chemistry: CCD/6-311G**

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: CCD/6-311G**

States and conformations

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