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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	-150.848538
Energy at 298.15K	-150.846859
HF Energy	-150.459616
Nuclear repulsion energy	45.578520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2058	1944	184.78
2	Σ	1103	1042	7.15
3	Π	358	338	42.62
3	Π	358	338	42.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.428
C2	0.000	0.000	-0.057
O3	0.000	0.000	1.114

	C1	C2	O3
C1		1.3715	2.5422
C2	1.3715		1.1707
O3	2.5422	1.1707

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

using model chemistry: CCSD/6-31G*

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	-150.814805
Energy at 298.15K	-150.813178
HF Energy	-150.398948
Nuclear repulsion energy	45.381188

	C1	C2	O3
C1		1.3672	2.5495
C2	1.3672		1.1823
O3	2.5495	1.1823

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

using model chemistry: CCSD/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)