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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	-4157.383648
Energy at 298.15K
HF Energy	-4157.383648
Nuclear repulsion energy	209.506925

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.332
As2	0.000	0.000	1.252

	Ga1	As2
Ga1		2.5839
As2	2.5839

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.275
2	As	-0.275

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

using model chemistry: ROHF/cc-pVDZ

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	-4157.325163
Energy at 298.15K
HF Energy	-4157.325163
Nuclear repulsion energy	211.153192

<r²>	129.519
(<r²>)^1/2	11.381

<r²>	127.942
(<r²>)^1/2	11.311

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)