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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	-154.423812
Energy at 298.15K	-154.423811
HF Energy	-154.423812
Nuclear repulsion energy	25.401371

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.738
F2	0.000	0.000	0.574

	N1	F2
N1		1.3125
F2	1.3125

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.236
2	F	-0.236

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-154.349117
Energy at 298.15K	-154.349121
Nuclear repulsion energy	25.716776

<r²>	13.254
(<r²>)^1/2	3.641

	N1	F2
N1		1.2964
F2	1.2964

<r²>	13.230
(<r²>)^1/2	3.637

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)