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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	-1979.098134
Energy at 298.15K	-1979.098408
HF Energy	-1979.098134
Nuclear repulsion energy	62.051161

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.341
N2	0.000	0.000	-1.510

	Ga1	N2
Ga1		1.8506
N2	1.8506

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.362
2	N	-0.362

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

using model chemistry: PBEPBE/6-311G**

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	-1979.062901
Energy at 298.15K	-1979.063269
HF Energy	-1979.062901
Nuclear repulsion energy	67.227019

<r²>	33.507
(<r²>)^1/2	5.789

	Ga1	N2
Ga1		1.7081
N2	1.7081

<r²>	30.345
(<r²>)^1/2	5.509

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

using model chemistry: PBEPBE/6-311G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)