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	hartrees
Energy at 0K	-940.115309
Energy at 298.15K	-940.118046
HF Energy	-940.115309
Nuclear repulsion energy	486.272677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	767	761	123.40
2	A₁	605	601	0.80
3	A₁	517	513	14.58
4	A₁	380	377	47.16
5	A₁	291	289	0.12
6	A₁	199	198	0.00
7	A₂	320	317	0.00
8	A₂	211	209	0.00
9	B₁	881	874	166.91
10	B₁	370	367	33.86
11	B₁	312	309	1.73
12	B₂	802	796	69.40
13	B₂	351	348	23.06
14	B₂	261	259	1.36
15	B₂	132	131	0.09

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.191
F2	0.000	1.347	1.232
F3	0.000	-1.347	1.232
F4	1.705	0.000	0.048
F5	-1.705	0.000	0.048
F6	0.000	1.005	-1.440
F7	0.000	-1.005	-1.440

	P1	F2	F3	F4	F5	F6	F7
P1		1.7024	1.7024	1.7106	1.7106	1.9159	1.9159
F2	1.7024		2.6938	2.4742	2.4742	2.6941	3.5600
F3	1.7024	2.6938		2.4742	2.4742	3.5600	2.6941
F4	1.7106	2.4742	2.4742		3.4092	2.4761	2.4761
F5	1.7106	2.4742	2.4742	3.4092		2.4761	2.4761
F6	1.9159	2.6941	3.5600	2.4761	2.4761		2.0103
F7	1.9159	3.5600	2.6941	2.4761	2.4761	2.0103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.590	F2	P1	F4	92.926
F2	P1	F5	92.926	F2	P1	F6	96.062
F2	P1	F7	159.348	F3	P1	F4	92.926
F3	P1	F5	92.926	F3	P1	F6	159.348
F3	P1	F7	96.062	F4	P1	F5	170.425
F4	P1	F6	85.926	F4	P1	F7	85.926
F5	P1	F6	85.926	F5	P1	F7	85.926
F6	P1	F7	63.286

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

using model chemistry: BLYP/6-31G

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	1.552
2	F	-0.301
3	F	-0.301
4	F	-0.316
5	F	-0.316
6	F	-0.159
7	F	-0.159

	x	y	z	Total
	0.000	0.000	-0.415	0.415
CHELPG
AIM
ESP

<r²>	196.327
(<r²>)^1/2	14.012

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

using model chemistry: BLYP/6-31G

States and conformations

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