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	hartrees
Energy at 0K	-940.410808
Energy at 298.15K	-940.414760
HF Energy	-940.410808
Nuclear repulsion energy	522.430604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	912	873	278.56
2	A₁	732	701	13.04
3	A₁	587	563	21.29
4	A₁	503	481	66.42
5	A₁	372	356	0.95
6	A₁	267	256	0.09
7	A₂	431	413	0.00
8	A₂	296	284	0.00
9	B₁	1006	963	347.28
10	B₁	496	475	35.00
11	B₁	425	407	1.09
12	B₂	925	886	112.28
13	B₂	474	454	18.73
14	B₂	244	233	1.71
15	B₂	202	194	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.163
F2	0.000	1.244	1.141
F3	0.000	-1.244	1.141
F4	1.594	0.000	0.048
F5	-1.594	0.000	0.048
F6	0.000	0.963	-1.324
F7	0.000	-0.963	-1.324

	P1	F2	F3	F4	F5	F6	F7
P1		1.5824	1.5824	1.5982	1.5982	1.7717	1.7717
F2	1.5824		2.4874	2.2984	2.2984	2.4810	3.3088
F3	1.5824	2.4874		2.2984	2.2984	3.3088	2.4810
F4	1.5982	2.2984	2.2984		3.1882	2.3134	2.3134
F5	1.5982	2.2984	2.2984	3.1882		2.3134	2.3134
F6	1.7717	2.4810	3.3088	2.3134	2.3134		1.9269
F7	1.7717	3.3088	2.4810	2.3134	2.3134	1.9269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.624	F2	P1	F4	92.543
F2	P1	F5	92.543	F2	P1	F6	95.245
F2	P1	F7	161.130	F3	P1	F4	92.543
F3	P1	F5	92.543	F3	P1	F6	161.130
F3	P1	F7	95.245	F4	P1	F5	171.768
F4	P1	F6	86.547	F4	P1	F7	86.547
F5	P1	F6	86.547	F5	P1	F7	86.547
F6	P1	F7	65.885

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

using model chemistry: B1B95/aug-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	2.308
2	F	-0.465
3	F	-0.465
4	F	-0.464
5	F	-0.464
6	F	-0.225
7	F	-0.225

	x	y	z	Total
	0.000	0.000	-0.874	0.874
CHELPG
AIM
ESP

<r²>	172.450
(<r²>)^1/2	13.132

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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