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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	-2225.372082
Energy at 298.15K
HF Energy	-2225.372082
Nuclear repulsion energy	11.209433

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.046
H2	0.000	0.000	-1.512

	As1	H2
As1		1.5579
H2	1.5579

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.094
2	H	-0.094

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

using model chemistry: HSEh1PBE/3-21G

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	-2225.316835
Energy at 298.15K	-2225.315142
HF Energy	-2225.316835
Nuclear repulsion energy	11.220769

<r²>	14.253
(<r²>)^1/2	3.775

	As1	H2
As1		1.5563
H2	1.5563

<r²>	14.334
(<r²>)^1/2	3.786

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)