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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	-79.393710
Energy at 298.15K	-79.392517
HF Energy	-79.393710
Nuclear repulsion energy	14.091096

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.767
N2	0.000	0.000	0.548

	B1	N2
B1		1.3144
N2	1.3144

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.039
2	N	-0.039

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

using model chemistry: M06-2X/cc-pVDZ

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	-79.354326
Energy at 298.15K	-79.353134
HF Energy	-79.354326
Nuclear repulsion energy	14.660637

<r²>	12.020
(<r²>)^1/2	3.467

	B1	N2
B1		1.2633
N2	1.2633

<r²>	11.125
(<r²>)^1/2	3.335

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)