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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	-112.635771
Energy at 298.15K	-112.634518
HF Energy	-112.635771
Nuclear repulsion energy	22.066136

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.658
O2	0.000	0.000	0.493

	C1	O2
C1		1.1511
O2	1.1511

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.325
2	O	-0.325

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

using model chemistry: mPW1PW91/3-21G*

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	-112.433289
Energy at 298.15K	-112.432033
HF Energy	-112.433289
Nuclear repulsion energy	20.569089

<r²>	11.268
(<r²>)^1/2	3.357

	C1	O2
C1		1.2349
O2	1.2349

<r²>	11.697
(<r²>)^1/2	3.420

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)