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	hartrees
Energy at 0K	-938.490177
Energy at 298.15K	-938.494927
HF Energy	-937.338869
Nuclear repulsion energy	526.702127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	964	912	320.91
2	A₁	789	746	9.64
3	A₁	707	669	0.17
4	A₁	553	524	109.71
5	A₁	442	419	0.01
6	A₁	291	276	0.01
7	A₂	458	434	0.00
8	A₂	314	298	0.00
9	B₁	1058	1001	349.97
10	B₁	521	493	40.81
11	B₁	453	429	2.25
12	B₂	10881	10299	0.00
13	B₂	864	818	3588.67
14	B₂	486	460	4209.32
15	B₂	209	197	318.74

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.174
F2	0.000	1.238	1.135
F3	0.000	-1.238	1.135
F4	1.579	0.000	0.050
F5	-1.579	0.000	0.050
F6	0.000	0.928	-1.330
F7	0.000	-0.928	-1.330

	P1	F2	F3	F4	F5	F6	F7
P1		1.5674	1.5674	1.5841	1.5841	1.7673	1.7673
F2	1.5674		2.4763	2.2811	2.2811	2.4845	3.2817
F3	1.5674	2.4763		2.2811	2.2811	3.2817	2.4845
F4	1.5841	2.2811	2.2811		3.1587	2.2938	2.2938
F5	1.5841	2.2811	2.2811	3.1587		2.2938	2.2938
F6	1.7673	2.4845	3.2817	2.2938	2.2938		1.8563
F7	1.7673	3.2817	2.4845	2.2938	2.2938	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.355	F2	P1	F4	92.737
F2	P1	F5	92.737	F2	P1	F6	96.142
F2	P1	F7	159.503	F3	P1	F4	92.737
F3	P1	F5	92.737	F3	P1	F6	159.503
F3	P1	F7	96.142	F4	P1	F5	171.067
F4	P1	F6	86.200	F4	P1	F7	86.200
F5	P1	F6	86.200	F5	P1	F7	86.200
F6	P1	F7	63.360

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

using model chemistry: CCD/6-31G*

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/6-31G*

States and conformations

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