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	hartrees
Energy at 0K	-940.290289
Energy at 298.15K	-940.294257
HF Energy	-940.290289
Nuclear repulsion energy	519.767816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	929	890	279.20
2	A₁	740	709	11.22
3	A₁	604	579	17.99
4	A₁	512	491	74.19
5	A₁	379	363	1.51
6	A₁	279	268	0.11
7	A₂	436	418	0.00
8	A₂	297	285	0.00
9	B₁	1026	984	337.85
10	B₁	503	482	39.12
11	B₁	428	411	1.89
12	B₂	939	900	97.43
13	B₂	483	462	21.22
14	B₂	208	200	2.13
15	B₂	205	197	2.52

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.164
F2	0.000	1.245	1.151
F3	0.000	-1.245	1.151
F4	1.600	0.000	0.047
F5	-1.600	0.000	0.047
F6	0.000	0.970	-1.334
F7	0.000	-0.970	-1.334

	P1	F2	F3	F4	F5	F6	F7
P1		1.5883	1.5883	1.6046	1.6046	1.7852	1.7852
F2	1.5883		2.4896	2.3086	2.3086	2.5003	3.3288
F3	1.5883	2.4896		2.3086	2.3086	3.3288	2.5003
F4	1.6046	2.3086	2.3086		3.2006	2.3257	2.3257
F5	1.6046	2.3086	2.3086	3.2006		2.3257	2.3257
F6	1.7852	2.5003	3.3288	2.3257	2.3257		1.9398
F7	1.7852	3.3288	2.5003	2.3257	2.3257	1.9398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.208	F2	P1	F4	92.611
F2	P1	F5	92.611	F2	P1	F6	95.487
F2	P1	F7	161.305	F3	P1	F4	92.611
F3	P1	F5	92.611	F3	P1	F6	161.305
F3	P1	F7	95.487	F4	P1	F5	171.587
F4	P1	F6	86.469	F4	P1	F7	86.469
F5	P1	F6	86.469	F5	P1	F7	86.469
F6	P1	F7	65.818

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

using model chemistry: mPW1PW91/cc-pVDZ

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	1.189
2	F	-0.234
3	F	-0.234
4	F	-0.250
5	F	-0.250
6	F	-0.110
7	F	-0.110

	x	y	z	Total
	0.000	0.000	-0.847	0.847
CHELPG
AIM
ESP

<r²>	173.639
(<r²>)^1/2	13.177

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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