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	hartrees
Energy at 0K	-938.816668
Energy at 298.15K	-938.821235
HF Energy	-937.420127
Nuclear repulsion energy	520.249269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	917	888	339.14
2	A₁	748	725	7.27
3	A₁	657	636	0.06
4	A₁	522	506	94.06
5	A₁	412	399	0.00
6	A₁	268	260	0.05
7	A₂	432	419	0.00
8	A₂	301	291	0.00
9	B₁	995	965	344.74
10	B₁	496	481	36.17
11	B₁	428	415	0.95
12	B₂	5016	4861	1156660.00
13	B₂	828	803	12.18
14	B₂	479	464	20.02
15	B₂	203	197	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.168
F2	0.000	1.255	1.147
F3	0.000	-1.255	1.147
F4	1.605	0.000	0.056
F5	-1.605	0.000	0.056
F6	0.000	0.934	-1.343
F7	0.000	-0.934	-1.343

	P1	F2	F3	F4	F5	F6	F7
P1		1.5924	1.5924	1.6087	1.6087	1.7763	1.7763
F2	1.5924		2.5109	2.3115	2.3115	2.5109	3.3162
F3	1.5924	2.5109		2.3115	2.3115	3.3162	2.5109
F4	1.6087	2.3115	2.3115		3.2097	2.3249	2.3249
F5	1.6087	2.3115	2.3115	3.2097		2.3249	2.3249
F6	1.7763	2.5109	3.3162	2.3249	2.3249		1.8687
F7	1.7763	3.3162	2.5109	2.3249	2.3249	1.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.071	F2	P1	F4	92.452
F2	P1	F5	92.452	F2	P1	F6	96.229
F2	P1	F7	159.700	F3	P1	F4	92.452
F3	P1	F5	92.452	F3	P1	F6	159.700
F3	P1	F7	96.229	F4	P1	F5	172.023
F4	P1	F6	86.609	F4	P1	F7	86.609
F5	P1	F6	86.609	F5	P1	F7	86.609
F6	P1	F7	63.472

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVDZ

States and conformations

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