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	hartrees
Energy at 0K	-939.060511
Energy at 298.15K	-939.065393
HF Energy	-937.586699
Nuclear repulsion energy	529.833664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	956	892	353.27
2	A₁	777	725	25.87
3	A₁	636	594	2.93
4	A₁	553	517	113.70
5	A₁	423	395	4.84
6	A₁	303	283	0.10
7	A₂	485	452	0.00
8	A₂	329	307	0.00
9	B₁	1047	978	413.17
10	B₁	551	514	47.19
11	B₁	473	442	3.50
12	B₂	4490	4192	824103.80
13	B₂	859	802	32.97
14	B₂	522	488	18.82
15	B₂	227	212	0.08

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.162
F2	0.000	1.222	1.129
F3	0.000	-1.222	1.129
F4	1.572	0.000	0.054
F5	-1.572	0.000	0.054
F6	0.000	0.936	-1.318
F7	0.000	-0.936	-1.318

	P1	F2	F3	F4	F5	F6	F7
P1		1.5585	1.5585	1.5753	1.5753	1.7515	1.7515
F2	1.5585		2.4449	2.2626	2.2626	2.4636	3.2631
F3	1.5585	2.4449		2.2626	2.2626	3.2631	2.4636
F4	1.5753	2.2626	2.2626		3.1432	2.2867	2.2867
F5	1.5753	2.2626	2.2626	3.1432		2.2867	2.2867
F6	1.7515	2.4636	3.2631	2.2867	2.2867		1.8725
F7	1.7515	3.2631	2.4636	2.2867	2.2867	1.8725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.323	F2	P1	F4	92.440
F2	P1	F5	92.440	F2	P1	F6	96.025
F2	P1	F7	160.652	F3	P1	F4	92.440
F3	P1	F5	92.440	F3	P1	F6	160.652
F3	P1	F7	96.025	F4	P1	F5	172.130
F4	P1	F6	86.675	F4	P1	F7	86.675
F5	P1	F6	86.675	F5	P1	F7	86.675
F6	P1	F7	64.627

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

using model chemistry: MP3=FULL/TZVP

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: MP3=FULL/TZVP

States and conformations

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