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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	-154.433715
Energy at 298.15K
HF Energy	-154.433715
Nuclear repulsion energy	25.527530

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.734
F2	0.000	0.000	0.571

	N1	F2
N1		1.3047
F2	1.3047

	hartrees
Energy at 0K	-154.359230
Energy at 298.15K
HF Energy	-154.359230
Nuclear repulsion energy	25.810666

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

using model chemistry: wB97X-D/6-311G**

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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	N1	F2
N1		1.2881
F2	1.2881

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.054
2	F	-0.054

	x	y	z	Total
	0.000	0.000	0.437	0.437
CHELPG
AIM
ESP

<r²>	13.008
(<r²>)^1/2	3.607

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

using model chemistry: wB97X-D/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)