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	hartrees
Energy at 0K	-935.357648
Energy at 298.15K	-935.361328
HF Energy	-935.357648
Nuclear repulsion energy	512.375173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	953	919	206.66
2	A₁	734	708	0.93
3	A₁	640	618	11.58
4	A₁	493	476	83.83
5	A₁	377	363	5.92
6	A₁	250	241	0.08
7	A₂	383	370	0.00
8	A₂	261	252	0.00
9	B₁	1059	1022	200.00
10	B₁	440	425	49.25
11	B₁	367	354	2.85
12	B₂	979	944	69.73
13	B₂	424	409	35.61
14	B₂	242	233	0.01
15	B₂	175	169	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.181
F2	0.000	1.277	1.175
F3	0.000	-1.277	1.175
F4	1.624	0.000	0.038
F5	-1.624	0.000	0.038
F6	0.000	0.944	-1.363
F7	0.000	-0.944	-1.363

	P1	F2	F3	F4	F5	F6	F7
P1		1.6184	1.6184	1.6299	1.6299	1.8097	1.8097
F2	1.6184		2.5537	2.3581	2.3581	2.5603	3.3727
F3	1.6184	2.5537		2.3581	2.3581	3.3727	2.5603
F4	1.6299	2.3581	2.3581		3.2472	2.3429	2.3429
F5	1.6299	2.3581	2.3581	3.2472		2.3429	2.3429
F6	1.8097	2.5603	3.3727	2.3429	2.3429		1.8875
F7	1.8097	3.3727	2.5603	2.3429	2.3429	1.8875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.178	F2	P1	F4	93.096
F2	P1	F5	93.096	F2	P1	F6	96.479
F2	P1	F7	159.344	F3	P1	F4	93.096
F3	P1	F5	93.096	F3	P1	F6	159.344
F3	P1	F7	96.479	F4	P1	F5	169.914
F4	P1	F6	85.698	F4	P1	F7	85.698
F5	P1	F6	85.698	F5	P1	F7	85.698
F6	P1	F7	62.865

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

using model chemistry: B3LYP/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	1.831
2	F	-0.356
3	F	-0.356
4	F	-0.377
5	F	-0.377
6	F	-0.182
7	F	-0.182

	x	y	z	Total
	0.000	0.000	-0.597	0.597
CHELPG
AIM
ESP

<r²>	178.629
(<r²>)^1/2	13.365

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

using model chemistry: B3LYP/3-21G

States and conformations

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