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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	-62.648420
Energy at 298.15K	-62.645953
HF Energy	-62.648420
Nuclear repulsion energy	10.682201

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.811
C2	0.000	0.000	0.676

	B1	C2
B1		1.4861
C2	1.4861

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.169
2	C	-0.169

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

using model chemistry: B1B95/6-311G**

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	-62.608098
Energy at 298.15K	-62.605646
Nuclear repulsion energy	11.199538

<r²>	13.853
(<r²>)^1/2	3.722

	B1	C2
B1		1.4175
C2	1.4175

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

using model chemistry: B1B95/6-311G**

States and conformations

State 1 (4Σ-)

State 2 (2Π)

State 1 (⁴Σ^-)

State 2 (²Π)