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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	-113.295529
Energy at 298.15K	-113.294277
HF Energy	-113.295529
Nuclear repulsion energy	22.514121

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.645
O2	0.000	0.000	0.484

	C1	O2
C1		1.1282
O2	1.1282

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.140
2	O	-0.140

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	-113.076038
Energy at 298.15K	-113.074784
HF Energy	-113.076038
Nuclear repulsion energy	21.174326

<r²>	11.202
(<r²>)^1/2	3.347

	C1	O2
C1		1.1996
O2	1.1996

<r²>	11.663
(<r²>)^1/2	3.415

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)