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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	-78.953598
Energy at 298.15K	-78.952398
HF Energy	-78.953598
Nuclear repulsion energy	13.533795

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.798
N2	0.000	0.000	0.570

	B1	N2
B1		1.3685
N2	1.3685

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.261
2	N	-0.261

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

using model chemistry: BLYP/3-21G

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	-78.944365
Energy at 298.15K	-78.943173
HF Energy	-78.944365
Nuclear repulsion energy	14.251652

<r²>	12.625
(<r²>)^1/2	3.553

	B1	N2
B1		1.2996
N2	1.2996

<r²>	11.552
(<r²>)^1/2	3.399

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

using model chemistry: BLYP/3-21G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)