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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	-1978.131176
Energy at 298.15K	-1978.131483
HF Energy	-1977.669650
Nuclear repulsion energy	63.200934

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.335
N2	0.000	0.000	-1.482

	Ga1	N2
Ga1		1.8169
N2	1.8169

	hartrees
Energy at 0K	-1978.103631
Energy at 298.15K	-1978.104038
HF Energy	-1977.551761
Nuclear repulsion energy	70.587731

All results from a given calculation for GaN (Gallium mononitride)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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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	Ga1	N2
Ga1		1.6268
N2	1.6268

All results from a given calculation for GaN (Gallium mononitride)

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)