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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	-150.892645
Energy at 298.15K	-150.890953
HF Energy	-150.475880
Nuclear repulsion energy	45.239455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2000	1918
2	Σ	1051	1008
3	Π	351	337
3	Π	351	337

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.443
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.121

	C1	C2	O3
C1		1.3913	2.5646
C2	1.3913		1.1733
O3	2.5646	1.1733

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

using model chemistry: QCISD(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	-150.860339
Energy at 298.15K	-150.858690
HF Energy	-150.414404
Nuclear repulsion energy	45.030583

	C1	C2	O3
C1		1.3858	2.5720
C2	1.3858		1.1861
O3	2.5720	1.1861

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)