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	hartrees
Energy at 0K	-940.257880
Energy at 298.15K	-940.261836
HF Energy	-940.257880
Nuclear repulsion energy	526.276618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	937	888	266.03
2	A₁	755	716	11.58
3	A₁	607	575	16.94
4	A₁	524	497	75.68
5	A₁	391	371	1.84
6	A₁	280	266	0.00
7	A₂	448	425	0.00
8	A₂	301	286	0.00
9	B₁	1039	985	330.84
10	B₁	510	484	35.27
11	B₁	442	420	2.02
12	B₂	960	911	104.89
13	B₂	488	463	19.41
14	B₂	203	192	0.01
15	B₂	185	176	2.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.171
F2	0.000	1.235	1.133
F3	0.000	-1.235	1.133
F4	1.577	0.000	0.045
F5	-1.577	0.000	0.045
F6	0.000	0.954	-1.321
F7	0.000	-0.954	-1.321

	P1	F2	F3	F4	F5	F6	F7
P1		1.5663	1.5663	1.5822	1.5822	1.7710	1.7710
F2	1.5663		2.4710	2.2799	2.2799	2.4709	3.2893
F3	1.5663	2.4710		2.2799	2.2799	3.2893	2.4709
F4	1.5822	2.2799	2.2799		3.1545	2.2947	2.2947
F5	1.5822	2.2799	2.2799	3.1545		2.2947	2.2947
F6	1.7710	2.4709	3.2893	2.2947	2.2947		1.9080
F7	1.7710	3.2893	2.4709	2.2947	2.2947	1.9080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.148	F2	P1	F4	92.790
F2	P1	F5	92.790	F2	P1	F6	95.333
F2	P1	F7	160.519	F3	P1	F4	92.790
F3	P1	F5	92.790	F3	P1	F6	160.519
F3	P1	F7	95.333	F4	P1	F5	170.915
F4	P1	F6	86.174	F4	P1	F7	86.174
F5	P1	F6	86.174	F5	P1	F7	86.174
F6	P1	F7	65.187

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

using model chemistry: mPW1PW91/6-31G*

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	1.504
2	F	-0.288
3	F	-0.288
4	F	-0.311
5	F	-0.311
6	F	-0.153
7	F	-0.153

	x	y	z	Total
	0.000	0.000	-0.752	0.752
CHELPG
AIM
ESP

<r²>	169.603
(<r²>)^1/2	13.023

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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