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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	-112.894751
Energy at 298.15K	-112.893497
HF Energy	-112.679540
Nuclear repulsion energy	21.362089

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.679
O2	0.000	0.000	0.510

	C1	O2
C1		1.1890
O2	1.1890

	hartrees
Energy at 0K	-112.667414
Energy at 298.15K	-112.666160
HF Energy	-112.521497
Nuclear repulsion energy	21.033324

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

using model chemistry: MP2/LANL2DZ

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		1.2076
O2	1.2076

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

using model chemistry: MP2/LANL2DZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)