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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	-150.992931
Energy at 298.15K	-150.991240
HF Energy	-150.509608
Nuclear repulsion energy	45.799363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2029	1940
2	Σ	1080	1032
3	Π	349	334
3	Π	349	334

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.422
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.108

	C1	C2	O3
C1		1.3658	2.5300
C2	1.3658		1.1642
O3	2.5300	1.1642

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

using model chemistry: CCSD(T)=FULL/TZVP

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	-150.961693
Energy at 298.15K	-150.960044
HF Energy	-150.448893
Nuclear repulsion energy	45.558390

	C1	C2	O3
C1		1.3624	2.5395
C2	1.3624		1.1771
O3	2.5395	1.1771

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)