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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	-2336.860159
Energy at 298.15K	-2336.858374
HF Energy	-2336.860159
Nuclear repulsion energy	88.876031

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.379
F2	0.000	0.000	-1.389

	As1	F2
As1		1.7684
F2	1.7684

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.523
2	F	-0.523

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-2336.812224
Energy at 298.15K	-2336.810443
HF Energy	-2336.812224
Nuclear repulsion energy	89.198068

<r²>	36.360
(<r²>)^1/2	6.030

	As1	F2
As1		1.7620
F2	1.7620

<r²>	36.544
(<r²>)^1/2	6.045

	As1	F2
As1		1.7620
F2	1.7620

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 3 (1Σ)

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)