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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	-27.052902
Energy at 298.15K	-27.051044
HF Energy	-27.052902
Nuclear repulsion energy	21.435775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1826	1779	95.22
2	Σ	989	964	30.63
3	Π	283	276	28.17
3	Π	283	276	28.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.463
C2	0.000	0.000	-0.063
O3	0.000	0.000	1.145

	C1	C2	O3
C1		1.4003	2.6077
C2	1.4003		1.2074
O3	2.6077	1.2074

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	-27.014884
Energy at 298.15K	-27.013166
HF Energy	-27.014884
Nuclear repulsion energy	21.387591

Number	Element	Mulliken
1	C	-0.090
2	C	0.021
3	O	0.070

	x	y	z	Total
	0.000	0.000	1.030	1.030
CHELPG
AIM
ESP

<r²>	27.898
(<r²>)^1/2	5.282

	C1	C2	O3
C1		1.3999	2.6121
C2	1.3999		1.2122
O3	2.6121	1.2122

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)