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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	-150.891438
Energy at 298.15K	-150.889763
HF Energy	-150.476153
Nuclear repulsion energy	45.278196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2015	1941
2	Σ	1053	1014
3	Π	359	345
3	Π	358	345

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.442
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.120

	C1	C2	O3
C1		1.3912	2.5628
C2	1.3912		1.1716
O3	2.5628	1.1716

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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	-150.859262
Energy at 298.15K	-150.857624
HF Energy	-150.414661
Nuclear repulsion energy	45.064724

	C1	C2	O3
C1		1.3854	2.5703
C2	1.3854		1.1849
O3	2.5703	1.1849

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)