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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	-113.277285
Energy at 298.15K	-113.276032
HF Energy	-113.277285
Nuclear repulsion energy	22.387650

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.649
O2	0.000	0.000	0.486

	C1	O2
C1		1.1351
O2	1.1351

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.138
2	O	-0.138

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

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-113.062244
Energy at 298.15K	-113.060990
HF Energy	-113.062244
Nuclear repulsion energy	21.024576

<r²>	11.249
(<r²>)^1/2	3.354

	C1	O2
C1		1.1828
O2	1.1828

<r²>	11.683
(<r²>)^1/2	3.418

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)