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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	-151.058573
Energy at 298.15K	-151.056959
HF Energy	-150.528746
Nuclear repulsion energy	45.860859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2035	1973
2	Σ	1079	1046
3	Π	386	374
3	Π	386	374

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.421
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.107

	C1	C2	O3
C1		1.3675	2.5280
C2	1.3675		1.1604
O3	2.5280	1.1604

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

using model chemistry: CCSD(T)/cc-pVQZ

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	-151.028158
Energy at 298.15K	-151.026547
HF Energy	-150.467199
Nuclear repulsion energy	45.650801

	C1	C2	O3
C1		1.3644	2.5361
C2	1.3644		1.1717
O3	2.5361	1.1717

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

using model chemistry: CCSD(T)/cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)