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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	-149.880962
Energy at 298.15K	-149.879239
HF Energy	-149.605230
Nuclear repulsion energy	44.904248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1878	1805	99.34
2	Σ	1003	964	7.28
3	Π	343	330	45.47
3	Π	343	330	45.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.446
C2	0.000	0.000	-0.062
O3	0.000	0.000	1.131

	C1	C2	O3
C1		1.3845	2.5776
C2	1.3845		1.1931
O3	2.5776	1.1931

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

using model chemistry: QCISD/3-21G*

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	-149.851853
Energy at 298.15K	-149.850304
HF Energy	-149.546803
Nuclear repulsion energy	44.700556

	C1	C2	O3
C1		1.3750	2.5837
C2	1.3750		1.2087
O3	2.5837	1.2087

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

using model chemistry: QCISD/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)