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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	-79.381957
Energy at 298.15K	-79.380762
HF Energy	-79.381957
Nuclear repulsion energy	13.976110

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.773
N2	0.000	0.000	0.552

	B1	N2
B1		1.3252
N2	1.3252

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.049
2	N	-0.049

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

using model chemistry: B3PW91/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	-79.349020
Energy at 298.15K	-79.347829
HF Energy	-79.349020
Nuclear repulsion energy	14.555111

<r²>	12.093
(<r²>)^1/2	3.478

	B1	N2
B1		1.2725
N2	1.2725

<r²>	11.198
(<r²>)^1/2	3.346

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)