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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	-105.945196
Energy at 298.15K	-105.943380
HF Energy	-105.945196
Nuclear repulsion energy	13.028046

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.392
F2	0.000	0.000	-1.436

	As1	F2
As1		1.8278
F2	1.8278

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.486
2	F	-0.486

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

using model chemistry: B3LYP/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	-105.897093
Energy at 298.15K	-105.895281
HF Energy	-105.897093
Nuclear repulsion energy	13.056106

<r²>	31.258
(<r²>)^1/2	5.591

	As1	F2
As1		1.8239
F2	1.8239

<r²>	31.289
(<r²>)^1/2	5.594

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)