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	hartrees
Energy at 0K	-933.039507
Energy at 298.15K	-933.044235
HF Energy	-932.368450
Nuclear repulsion energy	520.497285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1047	975	281.10
2	A₁	819	763	3.17
3	A₁	742	692	3.85
4	A₁	564	526	128.00
5	A₁	435	406	16.39
6	A₁	279	260	0.00
7	A₂	429	400	0.00
8	A₂	297	277	0.00
9	B₁	1158	1079	251.06
10	B₁	488	455	74.10
11	B₁	421	392	3.52
12	B₂	4844	4513	754996.80
13	B₂	969	902	116.96
14	B₂	479	446	29.71
15	B₂	199	185	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.178
F2	0.000	1.263	1.154
F3	0.000	-1.263	1.154
F4	1.602	0.000	0.042
F5	-1.602	0.000	0.042
F6	0.000	0.913	-1.346
F7	0.000	-0.913	-1.346

	P1	F2	F3	F4	F5	F6	F7
P1		1.5960	1.5960	1.6082	1.6082	1.7766	1.7766
F2	1.5960		2.5258	2.3236	2.3236	2.5243	3.3142
F3	1.5960	2.5258		2.3236	2.3236	3.3142	2.5243
F4	1.6082	2.3236	2.3236		3.2050	2.3083	2.3083
F5	1.6082	2.3236	2.3236	3.2050		2.3083	2.3083
F6	1.7766	2.5243	3.3142	2.3083	2.3083		1.8260
F7	1.7766	3.3142	2.5243	2.3083	2.3083	1.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.611	F2	P1	F4	92.965
F2	P1	F5	92.965	F2	P1	F6	96.771
F2	P1	F7	158.619	F3	P1	F4	92.965
F3	P1	F5	92.965	F3	P1	F6	158.619
F3	P1	F7	96.771	F4	P1	F5	170.296
F4	P1	F6	85.839	F4	P1	F7	85.839
F5	P1	F6	85.839	F5	P1	F7	85.839
F6	P1	F7	61.848

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

using model chemistry: CID/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: CID/3-21G

States and conformations

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