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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	-79.310440
Energy at 298.15K	-79.309245
HF Energy	-79.310440
Nuclear repulsion energy	14.013618

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

	B1	N2
B1		1.3217
N2	1.3217

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.253
2	N	-0.253

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

using model chemistry: PBE1PBE/6-31G**

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	-79.274611
Energy at 298.15K	-79.273420
HF Energy	-79.274611
Nuclear repulsion energy	14.595187

<r²>	11.940
(<r²>)^1/2	3.455

	B1	N2
B1		1.2690
N2	1.2690

<r²>	11.015
(<r²>)^1/2	3.319

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)