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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	-2333.714344
Energy at 298.15K	-2333.712595
HF Energy	-2333.714344
Nuclear repulsion energy	91.026798

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.370
F2	0.000	0.000	-1.357

	As1	F2
As1		1.7266
F2	1.7266

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.236
2	F	-0.236

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

using model chemistry: B3LYP/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	-2333.667421
Energy at 298.15K	-2333.665673
HF Energy	-2333.667421
Nuclear repulsion energy	91.109582

<r²>	35.114
(<r²>)^1/2	5.926

	As1	F2
As1		1.7250
F2	1.7250

<r²>	35.171
(<r²>)^1/2	5.931

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)