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	hartrees
Energy at 0K	-933.151588
Energy at 298.15K
HF Energy	-932.365900
Nuclear repulsion energy	515.424907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1005	974	234.84
2	A₁	775	751	1.43
3	A₁	674	653	8.57
4	A₁	535	518	115.67
5	A₁	411	399	11.67
6	A₁	267	259	0.01
7	A₂	411	398	0.00
8	A₂	279	271	0.00
9	B₁	1112	1078	221.43
10	B₁	469	455	64.39
11	B₁	394	382	4.54
12	B₂	967	937	74.67
13	B₂	463	449	264.11
14	B₂	189	183	1.58
15	B₂	3004i	2911i	121797.60

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.182
F2	0.000	1.273	1.164
F3	0.000	-1.273	1.164
F4	1.615	0.000	0.046
F5	-1.615	0.000	0.046
F6	0.000	0.928	-1.361
F7	0.000	-0.928	-1.361

	P1	F2	F3	F4	F5	F6	F7
P1		1.6079	1.6079	1.6211	1.6211	1.8007	1.8007
F2	1.6079		2.5451	2.3411	2.3411	2.5491	3.3502
F3	1.6079	2.5451		2.3411	2.3411	3.3502	2.5491
F4	1.6211	2.3411	2.3411		3.2309	2.3347	2.3347
F5	1.6211	2.3411	2.3411	3.2309		2.3347	2.3347
F6	1.8007	2.5491	3.3502	2.3347	2.3347		1.8568
F7	1.8007	3.3502	2.5491	2.3347	2.3347	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.636	F2	P1	F4	92.940
F2	P1	F5	92.940	F2	P1	F6	96.646
F2	P1	F7	158.718	F3	P1	F4	92.940
F3	P1	F5	92.940	F3	P1	F6	158.718
F3	P1	F7	96.646	F4	P1	F5	170.374
F4	P1	F6	85.877	F4	P1	F7	85.877
F5	P1	F6	85.877	F5	P1	F7	85.877
F6	P1	F7	62.073

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

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

States and conformations

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