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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Δ
3	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-2333.537969
Energy at 298.15K	-2333.536223
HF Energy	-2333.537969
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.374
F2	0.000	0.000	-1.372

	As1	F2
As1		1.7458
F2	1.7458

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.380
2	F	-0.380

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

using model chemistry: wB97X-D/6-31G*

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)

	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	-2333.492164
Energy at 298.15K	-2333.490417
HF Energy	-2333.492164
Nuclear repulsion energy

<r²>	35.450
(<r²>)^1/2	5.954

	As1	F2
As1		1.7439
F2	1.7439

<r²>	35.532
(<r²>)^1/2	5.961

	As1	F2
As1		1.7413
F2	1.7413

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

using model chemistry: wB97X-D/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 3 (1Σ)

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)