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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	-112.880010
Energy at 298.15K	-112.878757
HF Energy	-112.664023
Nuclear repulsion energy	21.735860

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
O2	0.000	0.000	0.501

	C1	O2
C1		1.1686
O2	1.1686

	hartrees
Energy at 0K	-112.687983
Energy at 298.15K	-112.686725
HF Energy	-112.500857
Nuclear repulsion energy	20.115207

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

using model chemistry: QCISD/6-31G

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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	C1	O2
C1		1.2628
O2	1.2628

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

using model chemistry: QCISD/6-31G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)