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	hartrees
Energy at 0K	-940.698416
Energy at 298.15K	-940.702377
HF Energy	-940.698416
Nuclear repulsion energy	525.484399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	871	841	210.36
2	A₁	724	699	22.83
3	A₁	558	538	15.16
4	A₁	506	488	66.07
5	A₁	351	339	4.18
6	A₁	279	269	0.00
7	A₂	452	436	0.00
8	A₂	305	295	0.00
9	B₁	966	932	338.50
10	B₁	513	495	34.30
11	B₁	440	425	2.23
12	B₂	900	869	115.99
13	B₂	483	466	16.81
14	B₂	238	229	0.01
15	B₂	206	199	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.233	1.132
F3	0.000	-1.233	1.132
F4	1.580	0.000	0.047
F5	-1.580	0.000	0.047
F6	0.000	0.970	-1.318
F7	0.000	-0.970	-1.318

	P1	F2	F3	F4	F5	F6	F7
P1		1.5665	1.5665	1.5846	1.5846	1.7729	1.7729
F2	1.5665		2.4652	2.2790	2.2790	2.4645	3.2952
F3	1.5665	2.4652		2.2790	2.2790	3.2952	2.4645
F4	1.5846	2.2790	2.2790		3.1604	2.3029	2.3029
F5	1.5846	2.2790	2.2790	3.1604		2.3029	2.3029
F6	1.7729	2.4645	3.2952	2.3029	2.3029		1.9407
F7	1.7729	3.2952	2.4645	2.3029	2.3029	1.9407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.785	F2	P1	F4	92.641
F2	P1	F5	92.641	F2	P1	F6	94.923
F2	P1	F7	161.292	F3	P1	F4	92.641
F3	P1	F5	92.641	F3	P1	F6	161.292
F3	P1	F7	94.923	F4	P1	F5	171.438
F4	P1	F6	86.418	F4	P1	F7	86.418
F5	P1	F6	86.418	F5	P1	F7	86.418
F6	P1	F7	66.369

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	2.693
2	F	-0.535
3	F	-0.535
4	F	-0.538
5	F	-0.538
6	F	-0.274
7	F	-0.274

	x	y	z	Total
	0.000	0.000	-0.722	0.722
CHELPG
AIM
ESP

<r²>	170.666
(<r²>)^1/2	13.064

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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