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	hartrees
Energy at 0K	-940.051332
Energy at 298.15K	-940.044148
HF Energy	-937.341690
Nuclear repulsion energy	534.268870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1004	946	329.13
2	A₁	811	765	22.26
3	A₁	650	613	9.76
4	A₁	576	543	123.71
5	A₁	452	426	2.67
6	A₁	312	294	0.10
7	A₂	491	463	0.00
8	A₂	330	311	0.00
9	B₁	1114	1050	404.94
10	B₁	558	525	46.09
11	B₁	483	455	2.93
12	B₂	2936	2766	119102.10
13	B₂	917	864	60.38
14	B₂	534	503	15.96
15	B₂	231	218	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.174
F2	0.000	1.241	1.137
F3	0.000	-1.241	1.137
F4	1.582	0.000	0.050
F5	-1.582	0.000	0.050
F6	0.000	0.926	-1.332
F7	0.000	-0.926	-1.332

	P1	F2	F3	F4	F5	F6	F7
P1		1.5707	1.5707	1.5873	1.5873	1.7682	1.7682
F2	1.5707		2.4826	2.2860	2.2860	2.4885	3.2852
F3	1.5707	2.4826		2.2860	2.2860	3.2852	2.4885
F4	1.5873	2.2860	2.2860		3.1650	2.2961	2.2961
F5	1.5873	2.2860	2.2860	3.1650		2.2961	2.2961
F6	1.7682	2.4885	3.2852	2.2961	2.2961		1.8527
F7	1.7682	3.2852	2.4885	2.2961	2.2961	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.120	F2	P1	F4	92.886
F2	P1	F5	92.886	F2	P1	F6	97.212
F2	P1	F7	158.668	F3	P1	F4	92.886
F3	P1	F5	92.886	F3	P1	F6	158.668
F3	P1	F7	97.212	F4	P1	F5	170.607
F4	P1	F6	85.964	F4	P1	F7	85.964
F5	P1	F6	85.964	F5	P1	F7	85.964
F6	P1	F7	61.456

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

using model chemistry: G3

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: G3

States and conformations

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