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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-154.407006
Energy at 298.15K	-154.407004
HF Energy	-154.280681
Nuclear repulsion energy	25.307260

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.738
F2	0.000	0.000	0.574

	N1	F2
N1		1.3120
F2	1.3120

	hartrees
Energy at 0K	-154.334161
Energy at 298.15K	-154.334163
HF Energy	-154.196722
Nuclear repulsion energy	25.557468

All results from a given calculation for NF (nitrogen fluoride)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

State 1 (³Σ)

State 2 (¹Σ)

	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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	N1	F2
N1		1.2961
F2	1.2961

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.060
2	F	-0.060

	x	y	z	Total
	0.000	0.000	0.229	0.229
CHELPG
AIM
ESP

<r²>	13.153
(<r²>)^1/2	3.627

All results from a given calculation for NF (nitrogen fluoride)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)