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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	-153.778271
Energy at 298.15K	-153.778277
HF Energy	-153.778271
Nuclear repulsion energy	25.605329

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.732
F2	0.000	0.000	0.570

	N1	F2
N1		1.3020
F2	1.3020

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.260
2	F	-0.260

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

using model chemistry: HF/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	-153.673433
Energy at 298.15K	-153.673444
Nuclear repulsion energy	26.039338

<r²>	12.951
(<r²>)^1/2	3.599

	N1	F2
N1		1.2803
F2	1.2803

<r²>	12.803
(<r²>)^1/2	3.578

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

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

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)