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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	-2335.637038
Energy at 298.15K	-2335.635272
HF Energy	-2335.637038
Nuclear repulsion energy	88.793627

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.379
F2	0.000	0.000	-1.391

	As1	F2
As1		1.7700
F2	1.7700

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.360
2	F	-0.360

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

using model chemistry: B3PW91/cc-pVDZ

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	-2335.586103
Energy at 298.15K	-2335.584339
HF Energy	-2335.586103
Nuclear repulsion energy	88.941197

<r²>	36.159
(<r²>)^1/2	6.013

	As1	F2
As1		1.7671
F2	1.7671

<r²>	36.174
(<r²>)^1/2	6.014

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)