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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ^-
2	1	yes	C*V	⁵Σ

	hartrees
Energy at 0K	-52.202126
Energy at 298.15K	-52.199901
HF Energy	-52.202126
Nuclear repulsion energy	7.656279

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.995
C2	0.000	0.000	0.664

	Be1	C2
Be1		1.6588
C2	1.6588

	hartrees
Energy at 0K	-52.189971
Energy at 298.15K	-52.187754
HF Energy	-52.189971
Nuclear repulsion energy	7.797726

All results from a given calculation for BeC (Beryllium Carbide)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

State 1 (³Σ^-)

State 2 (⁵Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	Be1	C2
Be1		1.6287
C2	1.6287

All results from a given calculation for BeC (Beryllium Carbide)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

State 1 (3Σ-)

State 2 (5Σ)

State 1 (³Σ^-)

State 2 (⁵Σ)