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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	-75.872095
Energy at 298.15K	-75.869068
HF Energy	-75.872095
Nuclear repulsion energy	14.882336

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.640
C2	0.000	0.000	-0.640

	C1	C2
C1		1.2801
C2	1.2801

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.000
2	C	0.000

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

using model chemistry: B3LYP/LANL2DZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-75.903836
Energy at 298.15K	-75.900805
HF Energy	-75.903836
Nuclear repulsion energy	14.189066

<r²>	11.933
(<r²>)^1/2	3.454

	C1	C2
C1		1.3426
C2	1.3426

<r²>	12.873
(<r²>)^1/2	3.588

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

using model chemistry: B3LYP/LANL2DZ

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)