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	hartrees
Energy at 0K	-149.235273
Energy at 298.15K
HF Energy	-149.235273
Nuclear repulsion energy	170.880084

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.438
F2	0.000	1.269	1.502
F3	0.000	-1.269	1.502
F4	1.741	0.000	0.213
F5	-1.741	0.000	0.213
F6	0.000	2.332	-2.080
F7	0.000	-2.332	-2.080

	P1	F2	F3	F4	F5	F6	F7
P1		1.6562	1.6562	1.7551	1.7551	3.4323	3.4323
F2	1.6562		2.5385	2.5106	2.5106	3.7366	5.0797
F3	1.6562	2.5385		2.5106	2.5106	5.0797	3.7366
F4	1.7551	2.5106	2.5106		3.4812	3.7050	3.7050
F5	1.7551	2.5106	2.5106	3.4812		3.7050	3.7050
F6	3.4323	3.7366	5.0797	3.7050	3.7050		4.6648
F7	3.4323	5.0797	3.7366	3.7050	3.7050	4.6648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	100.050	F2	P1	F4	94.731
F2	P1	F5	94.731	F2	P1	F6	87.168
F2	P1	F7	172.782	F3	P1	F4	94.731
F3	P1	F5	94.731	F3	P1	F6	172.782
F3	P1	F7	87.168	F4	P1	F5	165.249
F4	P1	F6	84.596	F4	P1	F7	84.596
F5	P1	F6	84.596	F5	P1	F7	84.596
F6	P1	F7	85.614

Number	Element	Mulliken
1	P	1.656
2	F	-0.435
3	F	-0.435
4	F	-0.399
5	F	-0.399
6	F	0.006
7	F	0.006

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

using model chemistry: HF/CEP-121G

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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<r²>	263.417
(<r²>)^1/2	16.230

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

using model chemistry: HF/CEP-121G

States and conformations

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