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	hartrees
Energy at 0K	-149.515782
Energy at 298.15K	-149.520676
HF Energy	-149.515782
Nuclear repulsion energy	229.398265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	971	872	337.30
2	A₁	794	713	34.46
3	A₁	605	543	10.72
4	A₁	563	506	135.80
5	A₁	435	391	7.33
6	A₁	311	279	0.10
7	A₂	495	444	0.00
8	A₂	332	298	0.00
9	B₁	1065	957	420.93
10	B₁	562	505	50.94
11	B₁	483	434	3.61
12	B₂	1934	1736	26094.12
13	B₂	872	783	116.10
14	B₂	532	478	11.61
15	B₂	231	208	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.171
F2	0.000	1.220	1.126
F3	0.000	-1.220	1.126
F4	1.567	0.000	0.051
F5	-1.567	0.000	0.051
F6	0.000	0.942	-1.320
F7	0.000	-0.942	-1.320

	P1	F2	F3	F4	F5	F6	F7
P1		1.5495	1.5495	1.5713	1.5713	1.7641	1.7641
F2	1.5495		2.4409	2.2585	2.2585	2.4618	3.2651
F3	1.5495	2.4409		2.2585	2.2585	3.2651	2.4618
F4	1.5713	2.2585	2.2585		3.1333	2.2849	2.2849
F5	1.5713	2.2585	2.2585	3.1333		2.2849	2.2849
F6	1.7641	2.4618	3.2651	2.2849	2.2849		1.8847
F7	1.7641	3.2651	2.4618	2.2849	2.2849	1.8847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.928	F2	P1	F4	92.714
F2	P1	F5	92.714	F2	P1	F6	95.747
F2	P1	F7	160.325	F3	P1	F4	92.714
F3	P1	F5	92.714	F3	P1	F6	160.325
F3	P1	F7	95.747	F4	P1	F5	171.185
F4	P1	F6	86.275	F4	P1	F7	86.275
F5	P1	F6	86.275	F5	P1	F7	86.275
F6	P1	F7	64.578

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

using model chemistry: HF/CEP-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	1.021
2	F	-0.203
3	F	-0.203
4	F	-0.219
5	F	-0.219
6	F	-0.089
7	F	-0.089

	x	y	z	Total
	0.000	0.000	-0.754	0.754
CHELPG
AIM
ESP

<r²>	136.333
(<r²>)^1/2	11.676

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

using model chemistry: HF/CEP-31G*

States and conformations

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