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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	-151.145717
Energy at 298.15K	-151.143943
HF Energy	-151.145717
Nuclear repulsion energy	45.522276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1972	1959	93.39
2	Σ	1065	1058	24.91
3	Π	313	311	38.47
3	Π	313	311	38.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.429
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3699	2.5441
C2	1.3699		1.1742
O3	2.5441	1.1742

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

using model chemistry: PBEPBE/cc-pVTZ

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	-151.103077
Energy at 298.15K	-151.101288
HF Energy	-151.103077
Nuclear repulsion energy	45.394429

Number	Element	Mulliken
1	C	-0.162
2	C	0.185
3	O	-0.022

	x	y	z	Total
	0.000	0.000	1.424	1.424
CHELPG
AIM
ESP

<r²>	33.407
(<r²>)^1/2	5.780

	C1	C2	O3
C1		1.3679	2.5491
C2	1.3679		1.1812
O3	2.5491	1.1812

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)