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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	-1980.445725
Energy at 298.15K	-1980.445983
HF Energy	-1980.445725
Nuclear repulsion energy	61.527164

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.344
N2	0.000	0.000	-1.523

	Ga1	N2
Ga1		1.8664
N2	1.8664

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.218
2	N	-0.218

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-1980.372985
Energy at 298.15K	-1980.373168
HF Energy	-1980.372985
Nuclear repulsion energy	56.416708

<r²>	33.876
(<r²>)^1/2	5.820

	Ga1	N2
Ga1		2.0354
N2	2.0354

<r²>	38.248
(<r²>)^1/2	6.184

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)