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	hartrees
Energy at 0K	-940.520823
Energy at 298.15K	-940.524659
HF Energy	-940.520823
Nuclear repulsion energy	524.870955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	906	865	297.73
2	A₁	732	698	23.15
3	A₁	563	538	14.19
4	A₁	523	499	90.95
5	A₁	372	355	7.31
6	A₁	287	274	0.04
7	A₂	462	441	0.00
8	A₂	309	295	0.00
9	B₁	1007	961	397.85
10	B₁	525	501	40.47
11	B₁	448	428	3.64
12	B₂	923	880	122.96
13	B₂	498	475	19.86
14	B₂	213	203	0.01
15	B₂	87	83	3.31

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.232	1.138
F3	0.000	-1.232	1.138
F4	1.580	0.000	0.051
F5	-1.580	0.000	0.051
F6	0.000	0.964	-1.327
F7	0.000	-0.964	-1.327

	P1	F2	F3	F4	F5	F6	F7
P1		1.5690	1.5690	1.5844	1.5844	1.7774	1.7774
F2	1.5690		2.4633	2.2796	2.2796	2.4798	3.3013
F3	1.5690	2.4633		2.2796	2.2796	3.3013	2.4798
F4	1.5844	2.2796	2.2796		3.1604	2.3076	2.3076
F5	1.5844	2.2796	2.2796	3.1604		2.3076	2.3076
F6	1.7774	2.4798	3.3013	2.3076	2.3076		1.9279
F7	1.7774	3.3013	2.4798	2.3076	2.3076	1.9279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.438	F2	P1	F4	92.587
F2	P1	F5	92.587	F2	P1	F6	95.438
F2	P1	F7	161.124	F3	P1	F4	92.587
F3	P1	F5	92.587	F3	P1	F6	161.124
F3	P1	F7	95.438	F4	P1	F5	171.645
F4	P1	F6	86.491	F4	P1	F7	86.491
F5	P1	F6	86.491	F5	P1	F7	86.491
F6	P1	F7	65.686

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

using model chemistry: mPW1PW91/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	1.128
2	F	-0.224
3	F	-0.224
4	F	-0.245
5	F	-0.245
6	F	-0.096
7	F	-0.096

	x	y	z	Total
	0.000	0.000	-0.762	0.762
CHELPG
AIM
ESP

<r²>	171.405
(<r²>)^1/2	13.092

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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