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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g⁺
2	1	yes	D*H	³Π_u

	hartrees
Energy at 0K	-75.719160
Energy at 298.15K
HF Energy	-75.719160
Nuclear repulsion energy	15.303968

	hartrees
Energy at 0K	-75.843660
Energy at 298.15K	-75.840631
HF Energy	-75.843660
Nuclear repulsion energy	14.502358

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.657
C2	0.000	0.000	-0.657

	C1	C2
C1		1.3136
C2	1.3136

All results from a given calculation for C₂ (Carbon diatomic)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

State 1 (¹Σ_g⁺)

State 2 (³Π_u)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	12.534
(<r²>)^1/2	3.540

All results from a given calculation for C2 (Carbon diatomic)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

State 1 (1Σg+)

State 2 (3Πu)

All results from a given calculation for C₂ (Carbon diatomic)

State 1 (¹Σ_g⁺)

State 2 (³Π_u)