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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	-112.303341
Energy at 298.15K	-112.302088
HF Energy	-112.090641
Nuclear repulsion energy	21.841739

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
O2	0.000	0.000	0.498

	C1	O2
C1		1.1629
O2	1.1629

	hartrees
Energy at 0K	-112.103048
Energy at 298.15K	-112.101790
HF Energy	-111.917018
Nuclear repulsion energy	20.126485

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

using model chemistry: QCISD/3-21G

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		1.2620
O2	1.2620

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

using model chemistry: QCISD/3-21G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)