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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	-1975.591858
Energy at 298.15K	-1975.592093
HF Energy	-1975.591858
Nuclear repulsion energy	59.444441

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.356
N2	0.000	0.000	-1.576

	Ga1	N2
Ga1		1.9317
N2	1.9317

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.352
2	N	-0.352

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

using model chemistry: HF/6-31+G**

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	-1975.484394
Energy at 298.15K	-1975.484665
HF Energy	-1975.484394
Nuclear repulsion energy	62.961459

<r²>	35.846
(<r²>)^1/2	5.987

	Ga1	N2
Ga1		1.8238
N2	1.8238

<r²>	33.094
(<r²>)^1/2	5.753

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

using model chemistry: HF/6-31+G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)