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	hartrees
Energy at 0K	-938.616655
Energy at 298.15K	-938.621269
HF Energy	-937.352083
Nuclear repulsion energy	519.228517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	946	896	310.03
2	A₁	749	709	13.07
3	A₁	625	592	10.25
4	A₁	533	505	98.10
5	A₁	413	391	0.67
6	A₁	289	274	0.17
7	A₂	446	422	0.00
8	A₂	306	290	0.00
9	B₁	1038	983	347.65
10	B₁	515	488	44.34
11	B₁	436	413	2.27
12	B₂	1232	1167	2731.16
13	B₂	762	722	157.13
14	B₂	496	470	20.42
15	B₂	217	205	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.247	1.152
F3	0.000	-1.247	1.152
F4	1.604	0.000	0.054
F5	-1.604	0.000	0.054
F6	0.000	0.956	-1.345
F7	0.000	-0.956	-1.345

	P1	F2	F3	F4	F5	F6	F7
P1		1.5891	1.5891	1.6075	1.6075	1.7889	1.7889
F2	1.5891		2.4942	2.3091	2.3091	2.5141	3.3298
F3	1.5891	2.4942		2.3091	2.3091	3.3298	2.5141
F4	1.6075	2.3091	2.3091		3.2071	2.3329	2.3329
F5	1.6075	2.3091	2.3091	3.2071		2.3329	2.3329
F6	1.7889	2.5141	3.3298	2.3329	2.3329		1.9111
F7	1.7889	3.3298	2.5141	2.3329	2.3329	1.9111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.407	F2	P1	F4	92.497
F2	P1	F5	92.497	F2	P1	F6	96.010
F2	P1	F7	160.583	F3	P1	F4	92.497
F3	P1	F5	92.497	F3	P1	F6	160.583
F3	P1	F7	96.010	F4	P1	F5	171.939
F4	P1	F6	86.594	F4	P1	F7	86.594
F5	P1	F6	86.594	F5	P1	F7	86.594
F6	P1	F7	64.572

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

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

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