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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	-2234.181989
Energy at 298.15K	-2234.180296
HF Energy	-2234.181989
Nuclear repulsion energy	11.292084

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.046
H2	0.000	0.000	-1.503

	As1	H2
As1		1.5486
H2	1.5486

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	-0.041
2	H	0.041

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

using model chemistry: TPSSh/6-31G*

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	-2234.125958
Energy at 298.15K	-2234.124265
HF Energy	-2234.125958
Nuclear repulsion energy	11.299648

<r²>	14.025
(<r²>)^1/2	3.745

	As1	H2
As1		1.5470
H2	1.5470

<r²>	14.140
(<r²>)^1/2	3.760

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

using model chemistry: TPSSh/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)