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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	-151.017055
Energy at 298.15K	-151.015428
HF Energy	-150.517675
Nuclear repulsion energy	45.743150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2022	2022
2	Σ	1078	1078
3	Π	379	379
3	Π	379	379

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.109

	C1	C2	O3
C1		1.3704	2.5342
C2	1.3704		1.1638
O3	2.5342	1.1638

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

using model chemistry: QCISD(TQ)/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	-150.985613
Energy at 298.15K	-150.983992
HF Energy	-150.456238
Nuclear repulsion energy	45.557095

	C1	C2	O3
C1		1.3675	2.5414
C2	1.3675		1.1739
O3	2.5414	1.1739

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)