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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	-2335.829101
Energy at 298.15K	-2335.827324
HF Energy	-2335.829101
Nuclear repulsion energy	89.546467

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.376
F2	0.000	0.000	-1.379

	As1	F2
As1		1.7551
F2	1.7551

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.557
2	F	-0.557

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-2335.783891
Energy at 298.15K	-2335.782118
HF Energy	-2335.783891
Nuclear repulsion energy	89.821116

<r²>	36.218
(<r²>)^1/2	6.018

	As1	F2
As1		1.7498
F2	1.7498

<r²>	36.347
(<r²>)^1/2	6.029

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)