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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	-61.744110
Energy at 298.15K	-61.741639
HF Energy	-61.744110
Nuclear repulsion energy	10.537718

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

	B1	C2
B1		1.5065
C2	1.5065

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.086
2	C	-0.086

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

using model chemistry: PBEPBE/STO-3G

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	-61.720536
Energy at 298.15K	-61.718085
Nuclear repulsion energy	11.306078

<r²>	12.469
(<r²>)^1/2	3.531

	B1	C2
B1		1.4041
C2	1.4041

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

using model chemistry: PBEPBE/STO-3G

States and conformations

State 1 (4Σ-)

State 2 (2Π)

State 1 (⁴Σ^-)

State 2 (²Π)