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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	-52.571512
Energy at 298.15K	-52.569275
HF Energy	-52.571512
Nuclear repulsion energy	7.565523

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-1.007
C2	0.000	0.000	0.671

	Be1	C2
Be1		1.6787
C2	1.6787

	hartrees
Energy at 0K	-52.584015
Energy at 298.15K	-52.581800
HF Energy	-52.584015
Nuclear repulsion energy	7.760106

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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		1.6366
C2	1.6366

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

State 1 (3Σ-)

State 2 (5Σ)

State 1 (³Σ^-)

State 2 (⁵Σ)