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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	-2324.759834
Energy at 298.15K	-2324.758088
HF Energy	-2324.759834
Nuclear repulsion energy	89.901199

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.375
F2	0.000	0.000	-1.374

	As1	F2
As1		1.7482
F2	1.7482

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.286
2	F	-0.286

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

using model chemistry: mPW1PW91/3-21G*

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	-2324.707683
Energy at 298.15K	-2324.705939
HF Energy	-2324.707683
Nuclear repulsion energy	89.963609

<r²>	35.507
(<r²>)^1/2	5.959

	As1	F2
As1		1.7470
F2	1.7470

<r²>	35.567
(<r²>)^1/2	5.964

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)