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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	-154.114574
Energy at 298.15K	-154.114566
HF Energy	-153.801294
Nuclear repulsion energy	24.968633

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.751
F2	0.000	0.000	0.584

	N1	F2
N1		1.3352
F2	1.3352

	hartrees
Energy at 0K	-154.036027
Energy at 298.15K	-154.036028
Nuclear repulsion energy	25.411663

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

using model chemistry: MP2/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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	N1	F2
N1		1.3119
F2	1.3119

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)