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	hartrees
Energy at 0K	-938.666171
Energy at 298.15K
HF Energy	-937.350925
Nuclear repulsion energy	518.034438

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.169
F2	0.000	1.252	1.157
F3	0.000	-1.252	1.157
F4	1.608	0.000	0.053
F5	-1.608	0.000	0.053
F6	0.000	0.948	-1.351
F7	0.000	-0.948	-1.351

	P1	F2	F3	F4	F5	F6	F7
P1		1.5948	1.5948	1.6122	1.6122	1.7914	1.7914
F2	1.5948		2.5035	2.3175	2.3175	2.5269	3.3361
F3	1.5948	2.5035		2.3175	2.3175	3.3361	2.5269
F4	1.6122	2.3175	2.3175		3.2161	2.3361	2.3361
F5	1.6122	2.3175	2.3175	3.2161		2.3361	2.3361
F6	1.7914	2.5269	3.3361	2.3361	2.3361		1.8951
F7	1.7914	3.3361	2.5269	2.3361	2.3361	1.8951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.420	F2	P1	F4	92.544
F2	P1	F5	92.544	F2	P1	F6	96.355
F2	P1	F7	160.224	F3	P1	F4	92.544
F3	P1	F5	92.544	F3	P1	F6	160.224
F3	P1	F7	96.355	F4	P1	F5	171.785
F4	P1	F6	86.515	F4	P1	F7	86.515
F5	P1	F6	86.515	F5	P1	F7	86.515
F6	P1	F7	63.869

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

using model chemistry: MP4=FULL/cc-pVDZ

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: MP4=FULL/cc-pVDZ

States and conformations

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