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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	-113.140623
Energy at 298.15K	-113.139370
HF Energy	-112.781698
Nuclear repulsion energy	22.557462

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.643
O2	0.000	0.000	0.483

	C1	O2
C1		1.1260
O2	1.1260

	hartrees
Energy at 0K	-112.911722
Energy at 298.15K	-112.910470
HF Energy	-112.592075
Nuclear repulsion energy	21.670800

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

using model chemistry: CCD/aug-cc-pVTZ

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		1.1721
O2	1.1721

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)