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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	-151.072655
Energy at 298.15K	-151.071048
HF Energy	-150.520371
Nuclear repulsion energy	45.980545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2050	1976
2	Σ	1094	1054
3	Π	388	374
3	Π	387	373

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.417
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.104

	C1	C2	O3
C1		1.3615	2.5210
C2	1.3615		1.1595
O3	2.5210	1.1595

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

using model chemistry: CCSD(T)=FULL/aug-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	-151.041928
Energy at 298.15K	-151.040322
HF Energy	-150.458967
Nuclear repulsion energy	45.751597

	C1	C2	O3
C1		1.3591	2.5297
C2	1.3591		1.1705
O3	2.5297	1.1705

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)