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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	-112.605608
Energy at 298.15K	-112.604355
HF Energy	-112.605608
Nuclear repulsion energy	21.797354

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
O2	0.000	0.000	0.499

	C1	O2
C1		1.1653
O2	1.1653

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.304
2	O	-0.304

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

using model chemistry: B97D3/3-21G

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	-112.404472
Energy at 298.15K	-112.403214
HF Energy	-112.404472
Nuclear repulsion energy

<r²>	11.368
(<r²>)^1/2	3.372

	C1	O2
C1		1.2566
O2	1.2566

<r²>	11.903
(<r²>)^1/2	3.450

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

using model chemistry: B97D3/3-21G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)