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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	-154.398087
Energy at 298.15K	-154.398091
HF Energy	-154.398087
Nuclear repulsion energy	25.430422

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.737
F2	0.000	0.000	0.574

	N1	F2
N1		1.3110
F2	1.3110

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.146
2	F	-0.146

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

using model chemistry: mPW1PW91/6-31G**

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	-154.318978
Energy at 298.15K	-154.318985
Nuclear repulsion energy	25.679683

<r²>	13.021
(<r²>)^1/2	3.608

	N1	F2
N1		1.2982
F2	1.2982

<r²>	12.957
(<r²>)^1/2	3.600

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)