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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
2	1	yes	C*V	³Π

	hartrees
Energy at 0K	-21.559737
Energy at 298.15K	-21.558484
HF Energy	-21.559737
Nuclear repulsion energy	10.816113

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.705
O2	0.000	0.000	0.470

	C1	O2
C1		1.1742
O2	1.1742

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.050
2	O	0.050

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: B3LYP/CEP-31G

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	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	-21.369370
Energy at 298.15K	-21.368112
HF Energy	-21.369370
Nuclear repulsion energy	10.053868

<r²>	10.243
(<r²>)^1/2	3.200

	C1	O2
C1		1.2632
O2	1.2632

<r²>	10.527
(<r²>)^1/2	3.244

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: B3LYP/CEP-31G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)