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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	-29.890085
Energy at 298.15K	-29.888291
HF Energy	-29.890085
Nuclear repulsion energy	10.184157

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.390
F2	0.000	0.000	-1.429

	As1	F2
As1		1.8186
F2	1.8186

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.602
2	F	-0.602

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

using model chemistry: HF/CEP-121G

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	-29.819551
Energy at 298.15K	-29.817762
HF Energy	-29.819551
Nuclear repulsion energy	10.224845

<r²>	27.109
(<r²>)^1/2	5.207

	As1	F2
As1		1.8114
F2	1.8114

<r²>	27.210
(<r²>)^1/2	5.216

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

using model chemistry: HF/CEP-121G

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)