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	hartrees
Energy at 0K	-939.282350
Energy at 298.15K	-939.287290
HF Energy	-937.632288
Nuclear repulsion energy	533.242996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	956	893	314.48
2	A₁	789	737	28.21
3	A₁	649	606	1.44
4	A₁	562	525	107.61
5	A₁	437	408	2.99
6	A₁	308	287	0.00
7	A₂	485	453	0.00
8	A₂	330	308	0.00
9	B₁	1038	969	376.01
10	B₁	553	516	42.20
11	B₁	475	444	2.64
12	B₂	5916	5524	2220053.00
13	B₂	873	815	5.51
14	B₂	527	492	41.74
15	B₂	230	215	0.50

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.165
F2	0.000	1.215	1.121
F3	0.000	-1.215	1.121
F4	1.562	0.000	0.052
F5	-1.562	0.000	0.052
F6	0.000	0.930	-1.309
F7	0.000	-0.930	-1.309

	P1	F2	F3	F4	F5	F6	F7
P1		1.5462	1.5462	1.5661	1.5661	1.7429	1.7429
F2	1.5462		2.4308	2.2493	2.2493	2.4467	3.2413
F3	1.5462	2.4308		2.2493	2.2493	3.2413	2.4467
F4	1.5661	2.2493	2.2493		3.1239	2.2708	2.2708
F5	1.5661	2.2493	2.2493	3.1239		2.2708	2.2708
F6	1.7429	2.4467	3.2413	2.2708	2.2708		1.8592
F7	1.7429	3.2413	2.4467	2.2708	2.2708	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.643	F2	P1	F4	92.561
F2	P1	F5	92.561	F2	P1	F6	95.945
F2	P1	F7	160.411	F3	P1	F4	92.561
F3	P1	F5	92.561	F3	P1	F6	160.411
F3	P1	F7	95.945	F4	P1	F5	171.709
F4	P1	F6	86.494	F4	P1	F7	86.494
F5	P1	F6	86.494	F5	P1	F7	86.494
F6	P1	F7	64.466

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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