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	hartrees
Energy at 0K	-940.428260
Energy at 298.15K	-940.432154
HF Energy	-940.428260
Nuclear repulsion energy	516.808022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	905	877	256.70
2	A₁	723	702	10.47
3	A₁	585	568	19.65
4	A₁	501	486	69.11
5	A₁	361	350	2.31
6	A₁	275	267	0.09
7	A₂	429	416	0.00
8	A₂	294	285	0.00
9	B₁	1005	975	324.65
10	B₁	495	481	37.68
11	B₁	421	408	1.93
12	B₂	920	892	102.02
13	B₂	474	459	20.33
14	B₂	226	220	1.64
15	B₂	202	196	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.251	1.158
F3	0.000	-1.251	1.158
F4	1.607	0.000	0.046
F5	-1.607	0.000	0.046
F6	0.000	0.979	-1.343
F7	0.000	-0.979	-1.343

	P1	F2	F3	F4	F5	F6	F7
P1		1.5959	1.5959	1.6119	1.6119	1.7990	1.7990
F2	1.5959		2.5014	2.3202	2.3202	2.5151	3.3503
F3	1.5959	2.5014		2.3202	2.3202	3.3503	2.5151
F4	1.6119	2.3202	2.3202		3.2148	2.3392	2.3392
F5	1.6119	2.3202	2.3202	3.2148		2.3392	2.3392
F6	1.7990	2.5151	3.3503	2.3392	2.3392		1.9584
F7	1.7990	3.3503	2.5151	2.3392	2.3392	1.9584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.198	F2	P1	F4	92.654
F2	P1	F5	92.654	F2	P1	F6	95.422
F2	P1	F7	161.379	F3	P1	F4	92.654
F3	P1	F5	92.654	F3	P1	F6	161.379
F3	P1	F7	95.422	F4	P1	F5	171.449
F4	P1	F6	86.414	F4	P1	F7	86.414
F5	P1	F6	86.414	F5	P1	F7	86.414
F6	P1	F7	65.957

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	1.182
2	F	-0.231
3	F	-0.231
4	F	-0.247
5	F	-0.247
6	F	-0.114
7	F	-0.114

	x	y	z	Total
	0.000	0.000	-0.787	0.787
CHELPG
AIM
ESP

<r²>	175.407
(<r²>)^1/2	13.244

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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