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	hartrees
Energy at 0K	-938.481924
Energy at 298.15K	-938.486681
HF Energy	-937.339182
Nuclear repulsion energy	527.179669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	967	908	322.46
2	A₁	793	744	8.83
3	A₁	714	670	0.42
4	A₁	555	521	110.05
5	A₁	444	417	0.00
6	A₁	292	274	0.01
7	A₂	459	431	0.00
8	A₂	315	296	0.00
9	B₁	1061	996	351.23
10	B₁	522	490	40.99
11	B₁	454	426	2.22
12	B₂	11451	10748	0.00
13	B₂	863	810	5000.71
14	B₂	481	452	5867.25
15	B₂	208	195	477.25

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.173
F2	0.000	1.237	1.134
F3	0.000	-1.237	1.134
F4	1.578	0.000	0.050
F5	-1.578	0.000	0.050
F6	0.000	0.928	-1.329
F7	0.000	-0.928	-1.329

	P1	F2	F3	F4	F5	F6	F7
P1		1.5660	1.5660	1.5828	1.5828	1.7655	1.7655
F2	1.5660		2.4732	2.2792	2.2792	2.4820	3.2787
F3	1.5660	2.4732		2.2792	2.2792	3.2787	2.4820
F4	1.5828	2.2792	2.2792		3.1559	2.2915	2.2915
F5	1.5828	2.2792	2.2792	3.1559		2.2915	2.2915
F6	1.7655	2.4820	3.2787	2.2915	2.2915		1.8558
F7	1.7655	3.2787	2.4820	2.2915	2.2915	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.308	F2	P1	F4	92.745
F2	P1	F5	92.745	F2	P1	F6	96.138
F2	P1	F7	159.553	F3	P1	F4	92.745
F3	P1	F5	92.745	F3	P1	F6	159.553
F3	P1	F7	96.138	F4	P1	F5	171.047
F4	P1	F6	86.193	F4	P1	F7	86.193
F5	P1	F6	86.193	F5	P1	F7	86.193
F6	P1	F7	63.415

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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