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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	-2236.596728
Energy at 298.15K
HF Energy	-2236.596728
Nuclear repulsion energy	11.412631

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.045
H2	0.000	0.000	-1.485

	As1	H2
As1		1.5301
H2	1.5301

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.013
2	H	-0.013

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

using model chemistry: mPW1PW91/TZVP

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	-2236.541739
Energy at 298.15K	-2236.540046
HF Energy	-2236.541739
Nuclear repulsion energy	11.420200

<r²>	14.024
(<r²>)^1/2	3.745

	As1	H2
As1		1.5291
H2	1.5291

<r²>	14.174
(<r²>)^1/2	3.765

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

using model chemistry: mPW1PW91/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)