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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	-154.371231
Energy at 298.15K	-154.371221
HF Energy	-154.371231
Nuclear repulsion energy	24.886390

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.754
F2	0.000	0.000	0.586

	N1	F2
N1		1.3396
F2	1.3396

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.012
2	F	-0.012

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

using model chemistry: B97D3/6-31+G**

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	-154.295818
Energy at 298.15K	-154.295812
HF Energy	-154.295818
Nuclear repulsion energy	25.146698

<r²>	13.557
(<r²>)^1/2	3.682

	N1	F2
N1		1.3257
F2	1.3257

<r²>	13.573
(<r²>)^1/2	3.684

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

using model chemistry: B97D3/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)