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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	-1956.240891
Energy at 298.15K	-1956.241340
HF Energy	-1956.240891
Nuclear repulsion energy	81.060263

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.261
N2	0.000	0.000	-1.156

	Ga1	N2
Ga1		1.4166
N2	1.4166

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.419
2	N	-0.419

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

using model chemistry: B3PW91/STO-3G

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	-1956.282084
Energy at 298.15K	-1956.282543
HF Energy	-1956.282084
Nuclear repulsion energy	84.565027

<r²>	24.826
(<r²>)^1/2	4.983

	Ga1	N2
Ga1		1.3579
N2	1.3579

<r²>	23.628
(<r²>)^1/2	4.861

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

using model chemistry: B3PW91/STO-3G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)