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	hartrees
Energy at 0K	-937.483097
Energy at 298.15K	-937.488096
HF Energy	-937.483097
Nuclear repulsion energy	535.961027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	992	906	361.84
2	A₁	805	735	39.60
3	A₁	660	603	0.07
4	A₁	571	521	150.75
5	A₁	438	400	19.57
6	A₁	324	296	0.01
7	A₂	507	463	0.00
8	A₂	338	309	0.00
9	B₁	1104	1008	467.07
10	B₁	576	526	57.45
11	B₁	491	448	6.60
12	B₂	1234	1126	2636.89
13	B₂	765	698	313.42
14	B₂	542	495	5.77
15	B₂	233	213	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.175
F2	0.000	1.207	1.119
F3	0.000	-1.207	1.119
F4	1.543	0.000	0.051
F5	-1.543	0.000	0.051
F6	0.000	0.924	-1.316
F7	0.000	-0.924	-1.316

	P1	F2	F3	F4	F5	F6	F7
P1		1.5331	1.5331	1.5482	1.5482	1.7537	1.7537
F2	1.5331		2.4148	2.2319	2.2319	2.4518	3.2363
F3	1.5331	2.4148		2.2319	2.2319	3.2363	2.4518
F4	1.5482	2.2319	2.2319		3.0864	2.2590	2.2590
F5	1.5482	2.2319	2.2319	3.0864		2.2590	2.2590
F6	1.7537	2.4518	3.2363	2.2590	2.2590		1.8480
F7	1.7537	3.2363	2.4518	2.2590	2.2590	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.910	F2	P1	F4	92.824
F2	P1	F5	92.824	F2	P1	F6	96.250
F2	P1	F7	159.840	F3	P1	F4	92.824
F3	P1	F5	92.824	F3	P1	F6	159.840
F3	P1	F7	96.250	F4	P1	F5	170.828
F4	P1	F6	86.103	F4	P1	F7	86.103
F5	P1	F6	86.103	F5	P1	F7	86.103
F6	P1	F7	63.590

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

using model chemistry: ROHF/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	2.053
2	F	-0.396
3	F	-0.396
4	F	-0.417
5	F	-0.417
6	F	-0.214
7	F	-0.214

	x	y	z	Total
	0.000	0.000	-0.521	0.521
CHELPG
AIM
ESP

<r²>	165.928
(<r²>)^1/2	12.881

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

using model chemistry: ROHF/6-311G**

States and conformations

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