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	hartrees
Energy at 0K	-933.332581
Energy at 298.15K	-933.337703
HF Energy	-932.629533
Nuclear repulsion energy	533.164227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1067	997	329.92
2	A₁	854	798	9.99
3	A₁	735	686	3.49
4	A₁	590	551	128.47
5	A₁	467	437	0.36
6	A₁	318	297	0.03
7	A₂	495	463	0.00
8	A₂	339	317	0.00
9	B₁	1170	1093	369.64
10	B₁	559	523	60.96
11	B₁	482	451	5.27
12	B₂	4428	4137	542807.70
13	B₂	975	911	95.79
14	B₂	540	504	15.50
15	B₂	234	218	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.221	1.124
F3	0.000	-1.221	1.124
F4	1.564	0.000	0.046
F5	-1.564	0.000	0.046
F6	0.000	0.918	-1.309
F7	0.000	-0.918	-1.309

	P1	F2	F3	F4	F5	F6	F7
P1		1.5513	1.5513	1.5687	1.5687	1.7372	1.7372
F2	1.5513		2.4412	2.2578	2.2578	2.4514	3.2387
F3	1.5513	2.4412		2.2578	2.2578	3.2387	2.4514
F4	1.5687	2.2578	2.2578		3.1282	2.2636	2.2636
F5	1.5687	2.2578	2.2578	3.1282		2.2636	2.2636
F6	1.7372	2.4514	3.2387	2.2636	2.2636		1.8350
F7	1.7372	3.2387	2.4514	2.2636	2.2636	1.8350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.779	F2	P1	F4	92.713
F2	P1	F5	92.713	F2	P1	F6	96.230
F2	P1	F7	159.990	F3	P1	F4	92.713
F3	P1	F5	92.713	F3	P1	F6	159.990
F3	P1	F7	96.230	F4	P1	F5	171.202
F4	P1	F6	86.266	F4	P1	F7	86.266
F5	P1	F6	86.266	F5	P1	F7	86.266
F6	P1	F7	63.760

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

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

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