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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	-1977.753156
Energy at 298.15K	-1977.753459
HF Energy	-1977.753156
Nuclear repulsion energy	61.763408

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.342
N2	0.000	0.000	-1.517

	Ga1	N2
Ga1		1.8592
N2	1.8592

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.271
2	N	-0.271

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-1977.698045
Energy at 298.15K	-1977.698402
HF Energy	-1977.698045
Nuclear repulsion energy	66.253474

<r²>	33.902
(<r²>)^1/2	5.823

	Ga1	N2
Ga1		1.7332
N2	1.7332

<r²>	30.938
(<r²>)^1/2	5.562

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)