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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	-153.526007
Energy at 298.15K	-153.525991
HF Energy	-153.526007
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.793
F2	0.000	0.000	0.617

	N1	F2
N1		1.4102
F2	1.4102

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.140
2	F	-0.140

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

using model chemistry: B97D3/3-21G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-153.447895
Energy at 298.15K	-153.447882
HF Energy	-153.447895
Nuclear repulsion energy

<r²>	13.964
(<r²>)^1/2	3.737

	N1	F2
N1		1.4022
F2	1.4022

<r²>	13.929
(<r²>)^1/2	3.732

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

using model chemistry: B97D3/3-21G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)