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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	-1977.480008
Energy at 298.15K	-1977.480273
HF Energy	-1977.480008
Nuclear repulsion energy	61.452844

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.344
N2	0.000	0.000	-1.524

	Ga1	N2
Ga1		1.8686
N2	1.8686

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.380
2	N	-0.380

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

using model chemistry: B3PW91/6-31G*

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	-1977.430985
Energy at 298.15K	-1977.431338
HF Energy	-1977.430985
Nuclear repulsion energy	66.844879

<r²>	33.820
(<r²>)^1/2	5.815

	Ga1	N2
Ga1		1.7179
N2	1.7179

<r²>	30.387
(<r²>)^1/2	5.512

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

using model chemistry: B3PW91/6-31G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)