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

	hartrees
Energy at 0K	-2234.447286
Energy at 298.15K
HF Energy	-2234.447286
Nuclear repulsion energy	11.303339

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.045
H2	0.000	0.000	-1.499

	As1	H2
As1		1.5449
H2	1.5449

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	-0.038
2	H	0.038

All results from a given calculation for AsH (Arsenic monohydride)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

State 1 (³Σ)

State 2 (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	-2234.399377
Energy at 298.15K	-2234.397684
HF Energy	-2234.399377
Nuclear repulsion energy	11.322297

<r²>	14.033
(<r²>)^1/2	3.746

	As1	H2
As1		1.5423
H2	1.5423

<r²>	14.123
(<r²>)^1/2	3.758

All results from a given calculation for AsH (Arsenic monohydride)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)