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	hartrees
Energy at 0K	-940.113597
Energy at 298.15K
HF Energy	-939.605547
Nuclear repulsion energy	523.699209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	906	906	303.90
2	A₁	725	725	22.31
3	A₁	578	578	2.45
4	A₁	521	521	114.27
5	A₁	380	380	10.70
6	A₁	289	289	0.10
7	A₂	456	456	0.00
8	A₂	301	301	0.00
9	B₁	1005	1005	383.05
10	B₁	522	522	43.68
11	B₁	438	438	5.21
12	B₂	941	941	190.64
13	B₂	497	497	30.18
14	B₂	275	275	5.78
15	B₂	202	202	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.182
F2	0.000	1.232	1.146
F3	0.000	-1.232	1.146
F4	1.574	0.000	0.048
F5	-1.574	0.000	0.048
F6	0.000	0.962	-1.345
F7	0.000	-0.962	-1.345

	P1	F2	F3	F4	F5	F6	F7
P1		1.5643	1.5643	1.5793	1.5793	1.8045	1.8045
F2	1.5643		2.4635	2.2803	2.2803	2.5056	3.3192
F3	1.5643	2.4635		2.2803	2.2803	3.3192	2.5056
F4	1.5793	2.2803	2.2803		3.1473	2.3111	2.3111
F5	1.5793	2.2803	2.2803	3.1473		2.3111	2.3111
F6	1.8045	2.5056	3.3192	2.3111	2.3111		1.9236
F7	1.8045	3.3192	2.5056	2.3111	2.3111	1.9236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.894	F2	P1	F4	93.001
F2	P1	F5	93.001	F2	P1	F6	95.845
F2	P1	F7	160.262	F3	P1	F4	93.001
F3	P1	F5	93.001	F3	P1	F6	160.262
F3	P1	F7	95.845	F4	P1	F5	170.254
F4	P1	F6	85.878	F4	P1	F7	85.878
F5	P1	F6	85.878	F5	P1	F7	85.878
F6	P1	F7	64.417

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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