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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-483.832871
Energy at 298.15K	-483.832529
HF Energy	-483.726190
Nuclear repulsion energy	36.217515

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.235
Al2	0.000	0.000	-1.235

	Al1	Al2
Al1		2.4693
Al2	2.4693

	hartrees
Energy at 0K	-483.815117
Energy at 298.15K	-483.814619
Nuclear repulsion energy	30.212498

All results from a given calculation for Al₂ (Aluminum diatomic)

using model chemistry: MP2=FULL/6-31G*

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	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 Al2 (Aluminum diatomic)

using model chemistry: MP2=FULL/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

All results from a given calculation for Al₂ (Aluminum diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)