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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	-1953.415198
Energy at 298.15K	-1953.415651
HF Energy	-1953.415198
Nuclear repulsion energy	81.800542

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.259
N2	0.000	0.000	-1.145

	Ga1	N2
Ga1		1.4038
N2	1.4038

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.391
2	N	-0.391

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

using model chemistry: LSDA/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	-1953.464098
Energy at 298.15K	-1953.464557
HF Energy	-1953.464098
Nuclear repulsion energy	84.968088

<r²>	24.720
(<r²>)^1/2	4.972

	Ga1	N2
Ga1		1.3515
N2	1.3515

<r²>	23.604
(<r²>)^1/2	4.858

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

using model chemistry: LSDA/STO-3G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)