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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	-113.078371
Energy at 298.15K	-113.077118
HF Energy	-112.752258
Nuclear repulsion energy	22.146378

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.655
O2	0.000	0.000	0.491

	C1	O2
C1		1.1466
O2	1.1466

	hartrees
Energy at 0K	-112.860330
Energy at 298.15K	-112.859074
HF Energy	-112.564759
Nuclear repulsion energy	20.774536

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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		1.2224
O2	1.2224

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)