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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	-150.892032
Energy at 298.15K	-150.890351
HF Energy	-150.476257
Nuclear repulsion energy	45.298784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2008	2008
2	Σ	1058	1058
3	Π	355	355
3	Π	355	355

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.442
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.120

	C1	C2	O3
C1		1.3901	2.5615
C2	1.3901		1.1714
O3	2.5615	1.1714

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

using model chemistry: QCISD(TQ)=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	-150.859459
Energy at 298.15K	-150.857817
HF Energy	-150.415051
Nuclear repulsion energy	45.117047

	C1	C2	O3
C1		1.3848	2.5677
C2	1.3848		1.1828
O3	2.5677	1.1828

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)