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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	-151.530860
Energy at 298.15K	-151.530865
Nuclear repulsion energy	24.574156

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.763
F2	0.000	0.000	0.594

	N1	F2
N1		1.3566
F2	1.3566

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.055
2	F	0.055

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

using model chemistry: LSDA/STO-3G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.453526
Energy at 298.15K	-151.453533
Nuclear repulsion energy	24.638197

<r²>	0.000
(<r²>)^1/2	0.000

	N1	F2
N1		1.3531
F2	1.3531

<r²>	12.785
(<r²>)^1/2	3.576

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

using model chemistry: LSDA/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)