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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	-113.362526
Energy at 298.15K	-113.361274
HF Energy	-113.362526
Nuclear repulsion energy	22.580450

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.644
O2	0.000	0.000	0.483

	C1	O2
C1		1.1272
O2	1.1272

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.010
2	O	0.010

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

using model chemistry: B3LYP/Def2TZVPP

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	-113.146465
Energy at 298.15K	-113.145210
HF Energy	-113.146465
Nuclear repulsion energy	21.130437

<r²>	11.175
(<r²>)^1/2	3.343

	C1	O2
C1		1.1744
O2	1.1744

<r²>	11.619
(<r²>)^1/2	3.409

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)