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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	-113.249096
Energy at 298.15K	-113.247843
HF Energy	-113.249096
Nuclear repulsion energy	21.710638

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
O2	0.000	0.000	0.501

	C1	O2
C1		1.1700
O2	1.1700

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.182
2	O	-0.182

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

using model chemistry: BLYP/6-31G

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	-113.051841
Energy at 298.15K	-113.050583
HF Energy	-113.051841
Nuclear repulsion energy	20.178858

<r²>	11.451
(<r²>)^1/2	3.384

	C1	O2
C1		1.2588
O2	1.2588

<r²>	11.960
(<r²>)^1/2	3.458

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

using model chemistry: BLYP/6-31G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)