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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	-1979.567157
Energy at 298.15K	-1979.567412
HF Energy	-1979.567157
Nuclear repulsion energy	61.071656

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.346
N2	0.000	0.000	-1.534

	Ga1	N2
Ga1		1.8803
N2	1.8803

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.324
2	N	-0.324

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

using model chemistry: BLYP/TZVP

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	-1979.531071
Energy at 298.15K	-1979.531425
HF Energy	-1979.531071
Nuclear repulsion energy	66.343971

<r²>	34.261
(<r²>)^1/2	5.853

	Ga1	N2
Ga1		1.7309
N2	1.7309

<r²>	30.841
(<r²>)^1/2	5.553

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

using model chemistry: BLYP/TZVP

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)