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	hartrees
Energy at 0K	-933.431572
Energy at 298.15K	-933.436629
HF Energy	-932.628483
Nuclear repulsion energy	530.843709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1050	1004	320.29
2	A₁	838	802	7.77
3	A₁	736	704	1.38
4	A₁	583	558	121.30
5	A₁	461	441	0.62
6	A₁	313	300	0.01
7	A₂	487	465	0.00
8	A₂	334	320	0.00
9	B₁	1146	1097	348.20
10	B₁	550	526	57.32
11	B₁	473	452	5.12
12	B₂	6647	6358	2811841.00
13	B₂	959	917	210.21
14	B₂	530	507	0.41
15	B₂	230	220	1.14

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.226	1.130
F3	0.000	-1.226	1.130
F4	1.571	0.000	0.046
F5	-1.571	0.000	0.046
F6	0.000	0.920	-1.315
F7	0.000	-0.920	-1.315

	P1	F2	F3	F4	F5	F6	F7
P1		1.5583	1.5583	1.5758	1.5758	1.7447	1.7447
F2	1.5583		2.4514	2.2682	2.2682	2.4637	3.2527
F3	1.5583	2.4514		2.2682	2.2682	3.2527	2.4637
F4	1.5758	2.2682	2.2682		3.1422	2.2732	2.2732
F5	1.5758	2.2682	2.2682	3.1422		2.2732	2.2732
F6	1.7447	2.4637	3.2527	2.2732	2.2732		1.8399
F7	1.7447	3.2527	2.4637	2.2732	2.2732	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.729	F2	P1	F4	92.725
F2	P1	F5	92.725	F2	P1	F6	96.313
F2	P1	F7	159.958	F3	P1	F4	92.725
F3	P1	F5	92.725	F3	P1	F6	159.958
F3	P1	F7	96.313	F4	P1	F5	171.170
F4	P1	F6	86.250	F4	P1	F7	86.250
F5	P1	F6	86.250	F5	P1	F7	86.250
F6	P1	F7	63.645

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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