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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	-151.057795
Energy at 298.15K	-151.056188
HF Energy	-150.518103
Nuclear repulsion energy	45.871540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2035	1947
2	Σ	1092	1045
3	Π	388	371
3	Π	388	371

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.419
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.107

	C1	C2	O3
C1		1.3631	2.5258
C2	1.3631		1.1628
O3	2.5258	1.1628

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

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

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	-151.026582
Energy at 298.15K	-151.024982
HF Energy	-150.456528
Nuclear repulsion energy	45.662161

	C1	C2	O3
C1		1.3602	2.5340
C2	1.3602		1.1738
O3	2.5340	1.1738

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)