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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	-111.225450
Energy at 298.15K	-111.224197
HF Energy	-111.225450
Nuclear repulsion energy	22.174549

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.655
O2	0.000	0.000	0.491

	C1	O2
C1		1.1455
O2	1.1455

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.199
2	O	-0.199

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

using model chemistry: HF/STO-3G

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	-111.068330
Energy at 298.15K	-111.067057
HF Energy	-111.068330
Nuclear repulsion energy	19.457689

<r²>	10.563
(<r²>)^1/2	3.250

	C1	O2
C1		1.3054
O2	1.3054

<r²>	11.441
(<r²>)^1/2	3.382

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

using model chemistry: HF/STO-3G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)