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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	-150.395562
Energy at 298.15K	-150.393860
HF Energy	-150.395562
Nuclear repulsion energy	44.670790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1826	1816	34.55
2	Σ	1008	1003	20.19
3	Π	351	349	26.76
3	Π	351	349	26.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.450
C2	0.000	0.000	-0.068
O3	0.000	0.000	1.138

	C1	C2	O3
C1		1.3818	2.5875
C2	1.3818		1.2057
O3	2.5875	1.2057

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

using model chemistry: BLYP/3-21G

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	-150.358069
Energy at 298.15K	-150.356460
HF Energy	-150.358069
Nuclear repulsion energy	44.583821

Number	Element	Mulliken
1	C	0.045
2	C	0.271
3	O	-0.316

	x	y	z	Total
	0.000	0.000	1.316	1.316
CHELPG
AIM
ESP

<r²>	34.060
(<r²>)^1/2	5.836

	C1	C2	O3
C1		1.3806	2.5911
C2	1.3806		1.2106
O3	2.5911	1.2106

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

using model chemistry: BLYP/3-21G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)