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	hartrees
Energy at 0K	-940.132885
Energy at 298.15K	-940.137059
HF Energy	-939.686576
Nuclear repulsion energy	522.852161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	899	858	309.68
2	A₁	724	691	23.33
3	A₁	563	538	5.83
4	A₁	520	496	105.37
5	A₁	376	359	9.15
6	A₁	284	271	0.01
7	A₂	459	438	0.00
8	A₂	305	291	0.00
9	B₁	997	952	392.38
10	B₁	523	499	40.81
11	B₁	444	423	3.87
12	B₂	935	892	214.27
13	B₂	498	475	28.55
14	B₂	336	321	7.69
15	B₂	208	199	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.171
F2	0.000	1.237	1.143
F3	0.000	-1.237	1.143
F4	1.584	0.000	0.053
F5	-1.584	0.000	0.053
F6	0.000	0.962	-1.339
F7	0.000	-0.962	-1.339

	P1	F2	F3	F4	F5	F6	F7
P1		1.5728	1.5728	1.5885	1.5885	1.7908	1.7908
F2	1.5728		2.4732	2.2862	2.2862	2.4973	3.3160
F3	1.5728	2.4732		2.2862	2.2862	3.3160	2.4973
F4	1.5885	2.2862	2.2862		3.1681	2.3179	2.3179
F5	1.5885	2.2862	2.2862	3.1681		2.3179	2.3179
F6	1.7908	2.4973	3.3160	2.3179	2.3179		1.9244
F7	1.7908	3.3160	2.4973	2.3179	2.3179	1.9244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.670	F2	P1	F4	92.637
F2	P1	F5	92.637	F2	P1	F6	95.665
F2	P1	F7	160.665	F3	P1	F4	92.637
F3	P1	F5	92.637	F3	P1	F6	160.665
F3	P1	F7	95.665	F4	P1	F5	171.459
F4	P1	F6	86.399	F4	P1	F7	86.399
F5	P1	F6	86.399	F5	P1	F7	86.399
F6	P1	F7	65.000

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

using model chemistry: B2PLYP/TZVP

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	1.211
2	F	-0.239
3	F	-0.239
4	F	-0.259
5	F	-0.259
6	F	-0.107
7	F	-0.107

	x	y	z	Total
	0.000	0.000	-0.704	0.704
CHELPG
AIM
ESP

<r²>	172.938
(<r²>)^1/2	13.151

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

using model chemistry: B2PLYP/TZVP

States and conformations

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