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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	-113.222573
Energy at 298.15K	-113.221321
HF Energy	-113.222573
Nuclear repulsion energy	22.033578

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.659
O2	0.000	0.000	0.494

	C1	O2
C1		1.1528
O2	1.1528

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.228
2	O	-0.228

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

using model chemistry: mPW1PW91/6-31G

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	-113.027435
Energy at 298.15K	-113.026179
HF Energy	-113.027435
Nuclear repulsion energy	20.592262

<r²>	11.315
(<r²>)^1/2	3.364

	C1	O2
C1		1.2335
O2	1.2335

<r²>	11.716
(<r²>)^1/2	3.423

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

using model chemistry: mPW1PW91/6-31G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)