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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	-113.055735
Energy at 298.15K	-113.054483
HF Energy	-112.768718
Nuclear repulsion energy	22.647102

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.641
O2	0.000	0.000	0.481

	C1	O2
C1		1.1216
O2	1.1216

	hartrees
Energy at 0K	-112.828973
Energy at 298.15K	-112.827721
HF Energy	-112.575959
Nuclear repulsion energy	21.647186

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

using model chemistry: CID/6-311G*

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		1.1734
O2	1.1734

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

using model chemistry: CID/6-311G*

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)