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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	-153.559856
Energy at 298.15K	-153.559846
HF Energy	-153.559856
Nuclear repulsion energy	24.012714

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.766
F2	0.000	0.000	0.596

	N1	F2
N1		1.3619
F2	1.3619

	hartrees
Energy at 0K	-153.483396
Energy at 298.15K	-153.483391
HF Energy	-153.483396
Nuclear repulsion energy	24.248229

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

using model chemistry: wB97X-D/3-21G*

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		1.3459
F2	1.3459

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.136
2	F	-0.136

	x	y	z	Total
	0.000	0.000	0.096	0.096
CHELPG
AIM
ESP

<r²>	13.664
(<r²>)^1/2	3.696

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

using model chemistry: wB97X-D/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)