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	hartrees
Energy at 0K	-934.634923
Energy at 298.15K	-934.638370
HF Energy	-934.634923
Nuclear repulsion energy	507.263631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	874	867	95.39
2	A₁	694	688	0.44
3	A₁	606	600	12.09
4	A₁	415	411	45.33
5	A₁	329	326	0.60
6	A₁	232	230	0.11
7	A₂	361	358	0.00
8	A₂	244	242	0.00
9	B₁	1005	995	162.54
10	B₁	415	411	37.55
11	B₁	341	338	2.53
12	B₂	926	917	65.52
13	B₂	395	391	20.49
14	B₂	349	346	6.32
15	B₂	160	159	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.174
F2	0.000	1.290	1.184
F3	0.000	-1.290	1.184
F4	1.642	0.000	0.041
F5	-1.642	0.000	0.041
F6	0.000	0.963	-1.370
F7	0.000	-0.963	-1.370

	P1	F2	F3	F4	F5	F6	F7
P1		1.6380	1.6380	1.6473	1.6473	1.8199	1.8199
F2	1.6380		2.5791	2.3803	2.3803	2.5751	3.4055
F3	1.6380	2.5791		2.3803	2.3803	3.4055	2.5751
F4	1.6473	2.3803	2.3803		3.2838	2.3694	2.3694
F5	1.6473	2.3803	2.3803	3.2838		2.3694	2.3694
F6	1.8199	2.5751	3.4055	2.3694	2.3694		1.9255
F7	1.8199	3.4055	2.5751	2.3694	2.3694	1.9255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.864	F2	P1	F4	92.858
F2	P1	F5	92.858	F2	P1	F6	96.129
F2	P1	F7	160.007	F3	P1	F4	92.858
F3	P1	F5	92.858	F3	P1	F6	160.007
F3	P1	F7	96.129	F4	P1	F5	170.724
F4	P1	F6	86.065	F4	P1	F7	86.065
F5	P1	F6	86.065	F5	P1	F7	86.065
F6	P1	F7	63.879

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

using model chemistry: PBEPBE/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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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	1.639
2	F	-0.318
3	F	-0.318
4	F	-0.341
5	F	-0.341
6	F	-0.161
7	F	-0.161

	x	y	z	Total
	0.000	0.000	-0.611	0.611
CHELPG
AIM
ESP

<r²>	181.416
(<r²>)^1/2	13.469

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

using model chemistry: PBEPBE/3-21G

States and conformations

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