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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	-150.911615
Energy at 298.15K	-150.909955
HF Energy	-150.484304
Nuclear repulsion energy	45.172076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	1989	1914
2	Σ	1038	999
3	Π	365	352
3	Π	365	352

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.446
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.123

	C1	C2	O3
C1		1.3944	2.5688
C2	1.3944		1.1744
O3	2.5688	1.1744

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

using model chemistry: CCSD(T)/aug-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	-150.879513
Energy at 298.15K	-150.877866
HF Energy	-150.422587
Nuclear repulsion energy	44.950820

	C1	C2	O3
C1		1.3897	2.5771
C2	1.3897		1.1874
O3	2.5771	1.1874

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)