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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	-4137.813085
Energy at 298.15K	-4137.811350
HF Energy	-4137.642121
Nuclear repulsion energy	212.081226

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.316
As2	0.000	0.000	1.236

	Ga1	As2
Ga1		2.5526
As2	2.5526

	hartrees
Energy at 0K	-4137.768195
Energy at 298.15K
HF Energy	-4137.578175
Nuclear repulsion energy	214.162959

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

using model chemistry: QCISD/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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All results from a given calculation for GaAs (Gallium arsenide)

using model chemistry: QCISD/3-21G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)