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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Δ

	hartrees
Energy at 0K	-105.395615
Energy at 298.15K	-105.393821
HF Energy	-105.395615
Nuclear repulsion energy	13.225794

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.386
F2	0.000	0.000	-1.415

	As1	F2
As1		1.8005
F2	1.8005

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.625
2	F	-0.625

All results from a given calculation for AsF (Arsenic monofluoride)

using model chemistry: HF/LANL2DZ

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

	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	-105.325648
Energy at 298.15K	-105.323858
HF Energy	-105.325648
Nuclear repulsion energy	13.274771

<r²>	30.878
(<r²>)^1/2	5.557

	As1	F2
As1		1.7939
F2	1.7939

<r²>	30.869
(<r²>)^1/2	5.556

All results from a given calculation for AsF (Arsenic monofluoride)

using model chemistry: HF/LANL2DZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)