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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	-151.056246
Energy at 298.15K	-151.054650
HF Energy	-150.518416
Nuclear repulsion energy	45.935358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2043	2043
2	Σ	1099	1099
3	Π	393	393
3	Π	393	393

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.418
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3619	2.5226
C2	1.3619		1.1607
O3	2.5226	1.1607

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

using model chemistry: QCISD(TQ)=FULL/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	-151.024718
Energy at 298.15K	-151.023127
HF Energy	-150.457144
Nuclear repulsion energy	45.762860

	C1	C2	O3
C1		1.3594	2.5298
C2	1.3594		1.1704
O3	2.5298	1.1704

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

using model chemistry: QCISD(TQ)=FULL/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)