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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	-2333.292609
Energy at 298.15K	-2333.290864
HF Energy	-2333.292609
Nuclear repulsion energy	91.479655

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.368
F2	0.000	0.000	-1.350

	As1	F2
As1		1.7180
F2	1.7180

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.253
2	F	-0.253

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-2333.240982
Energy at 298.15K	-2333.239240
HF Energy	-2333.240982
Nuclear repulsion energy	91.607238

<r²>	34.891
(<r²>)^1/2	5.907

	As1	F2
As1		1.7156
F2	1.7156

<r²>	34.931
(<r²>)^1/2	5.910

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)