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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	-150.467107
Energy at 298.15K	-150.465351
HF Energy	-150.467107
Nuclear repulsion energy	45.954727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2028	2009	87.98
2	Σ	1102	1091	29.70
3	Π	318	315	40.75
3	Π	318	315	40.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.414
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3542	2.5191
C2	1.3542		1.1650
O3	2.5191	1.1650

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

using model chemistry: LSDA/aug-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	-150.428721
Energy at 298.15K	-150.426920
HF Energy	-150.428721
Nuclear repulsion energy	45.835183

Number	Element	Mulliken
1	C	-0.284
2	C	0.402
3	O	-0.118

	x	y	z	Total
	0.000	0.000	1.424	1.424
CHELPG
AIM
ESP

<r²>	33.102
(<r²>)^1/2	5.753

	C1	C2	O3
C1		1.3533	2.5241
C2	1.3533		1.1708
O3	2.5241	1.1708

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)