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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	-78.913256
Energy at 298.15K	-78.912060
HF Energy	-78.913256
Nuclear repulsion energy	13.918642

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.776
N2	0.000	0.000	0.554

	B1	N2
B1		1.3307
N2	1.3307

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.090
2	N	0.090

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

using model chemistry: LSDA/aug-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	-78.906985
Energy at 298.15K	-78.905794
HF Energy	-78.906985
Nuclear repulsion energy	14.562501

<r²>	12.410
(<r²>)^1/2	3.523

	B1	N2
B1		1.2718
N2	1.2718

<r²>	11.383
(<r²>)^1/2	3.374

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)