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

	hartrees
Energy at 0K	-4141.042559
Energy at 298.15K
HF Energy	-4141.042559
Nuclear repulsion energy	209.602715

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.332
As2	0.000	0.000	1.251

	Ga1	As2
Ga1		2.5827
As2	2.5827

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.141
2	As	-0.141

All results from a given calculation for GaAs (Gallium arsenide)

using model chemistry: BLYP/3-21G*

States and conformations

State 1 (³Π)

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	-4141.003419
Energy at 298.15K
HF Energy	-4141.003419
Nuclear repulsion energy	209.987863

<r²>	128.896
(<r²>)^1/2	11.353

<r²>	128.602
(<r²>)^1/2	11.340

All results from a given calculation for GaAs (Gallium arsenide)

using model chemistry: BLYP/3-21G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)