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	hartrees
Energy at 0K	-935.532719
Energy at 298.15K	-935.537153
HF Energy	-935.532719
Nuclear repulsion energy	532.552097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1035	988	268.76
2	A₁	819	782	5.46
3	A₁	690	659	10.15
4	A₁	547	522	90.10
5	A₁	423	404	0.01
6	A₁	298	284	0.00
7	A₂	466	445	0.00
8	A₂	321	306	0.00
9	B₁	1139	1088	328.81
10	B₁	527	504	49.18
11	B₁	453	432	3.94
12	B₂	1055	1008	104.71
13	B₂	506	483	29.79
14	B₂	322	307	0.62
15	B₂	216	206	0.07

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.165
F2	0.000	1.221	1.126
F3	0.000	-1.221	1.126
F4	1.563	0.000	0.037
F5	-1.563	0.000	0.037
F6	0.000	0.935	-1.301
F7	0.000	-0.935	-1.301

	P1	F2	F3	F4	F5	F6	F7
P1		1.5535	1.5535	1.5681	1.5681	1.7392	1.7392
F2	1.5535		2.4415	2.2626	2.2626	2.4437	3.2464
F3	1.5535	2.4415		2.2626	2.2626	3.2464	2.4437
F4	1.5681	2.2626	2.2626		3.1257	2.2598	2.2598
F5	1.5681	2.2626	2.2626	3.1257		2.2598	2.2598
F6	1.7392	2.4437	3.2464	2.2598	2.2598		1.8709
F7	1.7392	3.2464	2.4437	2.2598	2.2598	1.8709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.589	F2	P1	F4	92.906
F2	P1	F5	92.906	F2	P1	F6	95.666
F2	P1	F7	160.744	F3	P1	F4	92.906
F3	P1	F5	92.906	F3	P1	F6	160.744
F3	P1	F7	95.666	F4	P1	F5	170.595
F4	P1	F6	86.037	F4	P1	F7	86.037
F5	P1	F6	86.037	F5	P1	F7	86.037
F6	P1	F7	65.078

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

using model chemistry: B1B95/3-21G*

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	1.480
2	F	-0.282
3	F	-0.282
4	F	-0.313
5	F	-0.313
6	F	-0.145
7	F	-0.145

	x	y	z	Total
	0.000	0.000	-0.814	0.814
CHELPG
AIM
ESP

<r²>	166.071
(<r²>)^1/2	12.887

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

using model chemistry: B1B95/3-21G*

States and conformations

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