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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	-2335.308760
Energy at 298.15K	-2335.306988
HF Energy	-2335.308760
Nuclear repulsion energy	88.751391

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.379
F2	0.000	0.000	-1.391

	As1	F2
As1		1.7709
F2	1.7709

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.507
2	F	-0.507

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-2335.257487
Energy at 298.15K	-2335.255719
HF Energy	-2335.257487
Nuclear repulsion energy	89.028545

<r²>	36.590
(<r²>)^1/2	6.049

	As1	F2
As1		1.7653
F2	1.7653

<r²>	36.688
(<r²>)^1/2	6.057

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)