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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	-151.062033
Energy at 298.15K	-151.060413
HF Energy	-150.529112
Nuclear repulsion energy	45.851556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2033	1954
2	Σ	1078	1037
3	Π	384	369
3	Π	383	368

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.422
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.107

	C1	C2	O3
C1		1.3676	2.5284
C2	1.3676		1.1608
O3	2.5284	1.1608

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

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

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	-151.031857
Energy at 298.15K	-151.030241
HF Energy	-150.467639
Nuclear repulsion energy	45.637947

	C1	C2	O3
C1		1.3647	2.5367
C2	1.3647		1.1721
O3	2.5367	1.1721

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)