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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Π

	hartrees
Energy at 0K	-27.110063
Energy at 298.15K	-27.108313
HF Energy	-27.110063
Nuclear repulsion energy	21.887326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1962	1902	158.68
2	Σ	1043	1011	18.07
3	Π	327	317	35.95
3	Π	327	317	35.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.437
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.120

	C1	C2	O3
C1		1.3800	2.5575
C2	1.3800		1.1775
O3	2.5575	1.1775

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: B3LYP/CEP-121G*

States and conformations

State 1 (³Σ)

State 2 (¹Π)

	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	-27.069946
Energy at 298.15K	-27.068270
HF Energy	-27.069946
Nuclear repulsion energy	21.832376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1974	1913	114.21
2	Σ	1060	1028	33.94
3	Π	433	420	1.67
3	Π	297	288	58.44

Number	Element	Mulliken
1	C	-0.180
2	C	0.259
3	O	-0.080

	x	y	z	Total
	0.000	0.000	1.311	1.311
CHELPG
AIM
ESP

<r²>	27.001
(<r²>)^1/2	5.196

	C1	C2	O3
C1		1.3800	2.5624
C2	1.3800		1.1824
O3	2.5624	1.1824

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: B3LYP/CEP-121G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)