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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	-79.379810
Energy at 298.15K	-79.378615
HF Energy	-79.379810
Nuclear repulsion energy	14.004254

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.771
N2	0.000	0.000	0.551

	B1	N2
B1		1.3225
N2	1.3225

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.064
2	N	-0.064

All results from a given calculation for BN (boron nitride)

using model chemistry: B1B95/6-31G(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	-79.349740
Energy at 298.15K	-79.348549
HF Energy	-79.349740
Nuclear repulsion energy	14.636672

<r²>	11.922
(<r²>)^1/2	3.453

	B1	N2
B1		1.2654
N2	1.2654

<r²>	10.970
(<r²>)^1/2	3.312

All results from a given calculation for BN (boron nitride)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)