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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	-62.571269
Energy at 298.15K	-62.568800
HF Energy	-62.571269
Nuclear repulsion energy	10.537422

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.822
C2	0.000	0.000	0.685

	B1	C2
B1		1.5066
C2	1.5066

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.100
2	C	-0.100

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

using model chemistry: PBEPBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-62.556919
Energy at 298.15K	-62.554450
Nuclear repulsion energy	10.509320

<r²>	13.754
(<r²>)^1/2	3.709

	B1	C2
B1		1.5106
C2	1.5106

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

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

States and conformations

State 1 (4Σ-)

State 2 (2Π)

State 1 (⁴Σ^-)

State 2 (²Π)