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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	-113.310953
Energy at 298.15K	-113.309701
HF Energy	-113.310953
Nuclear repulsion energy	22.574179

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.643
O2	0.000	0.000	0.482

	C1	O2
C1		1.1252
O2	1.1252

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.086
2	O	-0.086

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

using model chemistry: B1B95/6-311G**

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	-113.088965
Energy at 298.15K	-113.087710
HF Energy	-113.088965
Nuclear repulsion energy	21.175699

<r²>	11.046
(<r²>)^1/2	3.324

	C1	O2
C1		1.1995
O2	1.1995

<r²>	11.435
(<r²>)^1/2	3.382

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

using model chemistry: B1B95/6-311G**

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)