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	hartrees
Energy at 0K	-937.705611
Energy at 298.15K
HF Energy	-937.022707
Nuclear repulsion energy	502.110175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	935	875	340.12
2	A₁	752	703	1.50
3	A₁	691	646	0.01
4	A₁	517	483	116.81
5	A₁	402	376	19.44
6	A₁	241	226	0.26
7	A₂	380	355	0.00
8	A₂	267	249	0.00
9	B₁	1033	966	240.96
10	B₁	437	408	68.84
11	B₁	384	359	1.00
12	B₂	11371	10634	0.00
13	B₂	750	702	17706.47
14	B₂	255	239	20017.48
15	B₂	32i	30i	24518.10

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.189
F2	0.000	1.312	1.197
F3	0.000	-1.312	1.197
F4	1.658	0.000	0.048
F5	-1.658	0.000	0.048
F6	0.000	0.937	-1.403
F7	0.000	-0.937	-1.403

	P1	F2	F3	F4	F5	F6	F7
P1		1.6546	1.6546	1.6639	1.6639	1.8475	1.8475
F2	1.6546		2.6249	2.4064	2.4064	2.6265	3.4380
F3	1.6546	2.6249		2.4064	2.4064	3.4380	2.6265
F4	1.6639	2.4064	2.4064		3.3157	2.3942	2.3942
F5	1.6639	2.4064	2.4064	3.3157		2.3942	2.3942
F6	1.8475	2.6265	3.4380	2.3942	2.3942		1.8749
F7	1.8475	3.4380	2.6265	2.3942	2.3942	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.974	F2	P1	F4	92.963
F2	P1	F5	92.963	F2	P1	F6	97.021
F2	P1	F7	158.005	F3	P1	F4	92.963
F3	P1	F5	92.963	F3	P1	F6	158.005
F3	P1	F7	97.021	F4	P1	F5	170.260
F4	P1	F6	85.805	F4	P1	F7	85.805
F5	P1	F6	85.805	F5	P1	F7	85.805
F6	P1	F7	60.984

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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