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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	-62.667917
Energy at 298.15K	-62.665448
HF Energy	-62.667917
Nuclear repulsion energy	10.591558

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.818
C2	0.000	0.000	0.681

	B1	C2
B1		1.4989
C2	1.4989

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.038
2	C	-0.038

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

using model chemistry: BLYP/cc-pVTZ

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	-62.656355
Energy at 298.15K	-62.653886
Nuclear repulsion energy	10.580300

<r²>	14.081
(<r²>)^1/2	3.753

	B1	C2
B1		1.5005
C2	1.5005

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

State 1 (4Σ-)

State 2 (2Π)

State 1 (⁴Σ^-)

State 2 (²Π)