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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	⁴Σ^-
2	1	yes	C*V	²Π

	hartrees
Energy at 0K	-62.317568
Energy at 298.15K	-62.315119
HF Energy	-62.317568
Nuclear repulsion energy	11.072241

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.782
C2	0.000	0.000	0.652

	B1	C2
B1		1.4338
C2	1.4338

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.138
2	C	-0.138

All results from a given calculation for BC (boron monocarbide)

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

States and conformations

State 1 (⁴Σ^-)

State 2 (²Π)

	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	-62.210969
Energy at 298.15K	-62.208463
Nuclear repulsion energy	11.024525

<r²>	13.199
(<r²>)^1/2	3.633

	B1	C2
B1		1.4400
C2	1.4400

All results from a given calculation for BC (boron monocarbide)

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

States and conformations

State 1 (4Σ-)

State 2 (2Π)

State 1 (⁴Σ^-)

State 2 (²Π)