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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	-113.343749
Energy at 298.15K	-113.342497
HF Energy	-113.343749
Nuclear repulsion energy	22.323247

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.650
O2	0.000	0.000	0.488

	C1	O2
C1		1.1379
O2	1.1379

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.043
2	O	0.043

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

using model chemistry: BLYP/cc-pVTZ

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	-113.130746
Energy at 298.15K	-113.129490
HF Energy	-113.130746
Nuclear repulsion energy	20.814003

<r²>	11.264
(<r²>)^1/2	3.356

	C1	O2
C1		1.2204
O2	1.2204

<r²>	11.773
(<r²>)^1/2	3.431

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)