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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	-33.729849
Energy at 298.15K	-33.729845
HF Energy	-33.446223
Nuclear repulsion energy	13.773378

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.784
F2	0.000	0.000	0.560

	N1	F2
N1		1.3447
F2	1.3447

	hartrees
Energy at 0K	-33.650683
Energy at 298.15K	-33.650687
Nuclear repulsion energy	13.989501

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

using model chemistry: MP2/CEP-121G*

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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	N1	F2
N1		1.3239
F2	1.3239

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

using model chemistry: MP2/CEP-121G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)