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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	-26.453841
Energy at 298.15K	-26.452270
HF Energy	-26.453841
Nuclear repulsion energy	21.963980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1983	1809	213.43
2	Σ	1062	969	2.65
3	Π	407	371	56.10
3	Π	407	371	56.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.433
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.116

	C1	C2	O3
C1		1.3770	2.5493
C2	1.3770		1.1723
O3	2.5493	1.1723

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

using model chemistry: HF/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	-26.397968
Energy at 298.15K	-26.396489
HF Energy	-26.397968
Nuclear repulsion energy	21.937285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2060	1880	309.17
2	Σ	1113	1015	25.26
3	Π	472	431	3.24
3	Π	436	398	68.49

Number	Element	Mulliken
1	C	-0.133
2	C	0.129
3	O	0.004

	x	y	z	Total
	0.000	0.000	1.470	1.470
CHELPG
AIM
ESP

<r²>	27.539
(<r²>)^1/2	5.248

	C1	C2	O3
C1		1.3752	2.5509
C2	1.3752		1.1758
O3	2.5509	1.1758

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

using model chemistry: HF/CEP-121G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)