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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	-78.977507
Energy at 298.15K	-78.976309
HF Energy	-78.977507
Nuclear repulsion energy	13.619413

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.793
N2	0.000	0.000	0.567

	B1	N2
B1		1.3599
N2	1.3599

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.310
2	N	-0.310

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

using model chemistry: TPSSh/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	-78.952440
Energy at 298.15K	-78.951248
HF Energy	-78.952440
Nuclear repulsion energy	14.302910

<r²>	12.544
(<r²>)^1/2	3.542

	B1	N2
B1		1.2949
N2	1.2949

<r²>	11.503
(<r²>)^1/2	3.392

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

using model chemistry: TPSSh/3-21G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)