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	hartrees
Energy at 0K	-939.817737
Energy at 298.15K	-939.821916
HF Energy	-939.428307
Nuclear repulsion energy	524.638357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	935	935	277.07
2	A₁	751	751	11.17
3	A₁	614	614	11.03
4	A₁	528	528	87.50
5	A₁	400	400	1.74
6	A₁	281	281	0.00
7	A₂	447	447	0.00
8	A₂	301	301	0.00
9	B₁	1034	1034	327.03
10	B₁	510	510	36.17
11	B₁	441	441	2.30
12	B₂	970	970	151.85
13	B₂	488	488	22.31
14	B₂	331	331	3.01
15	B₂	202	202	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.175
F2	0.000	1.239	1.138
F3	0.000	-1.239	1.138
F4	1.581	0.000	0.047
F5	-1.581	0.000	0.047
F6	0.000	0.950	-1.331
F7	0.000	-0.950	-1.331

	P1	F2	F3	F4	F5	F6	F7
P1		1.5698	1.5698	1.5864	1.5864	1.7804	1.7804
F2	1.5698		2.4786	2.2861	2.2861	2.4861	3.3001
F3	1.5698	2.4786		2.2861	2.2861	3.3001	2.4861
F4	1.5864	2.2861	2.2861		3.1626	2.3029	2.3029
F5	1.5864	2.2861	2.2861	3.1626		2.3029	2.3029
F6	1.7804	2.4861	3.3001	2.3029	2.3029		1.9002
F7	1.7804	3.3001	2.4861	2.3029	2.3029	1.9002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.271	F2	P1	F4	92.823
F2	P1	F5	92.823	F2	P1	F6	95.612
F2	P1	F7	160.116	F3	P1	F4	92.823
F3	P1	F5	92.823	F3	P1	F6	160.116
F3	P1	F7	95.612	F4	P1	F5	170.795
F4	P1	F6	86.109	F4	P1	F7	86.109
F5	P1	F6	86.109	F5	P1	F7	86.109
F6	P1	F7	64.504

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

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

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