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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	-149.849386
Energy at 298.15K	-149.847850
HF Energy	-149.607328
Nuclear repulsion energy	45.399208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1960	1823	207.48
2	Σ	1059	986	8.85
3	Π	432	402	46.43
3	Π	432	402	46.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.432
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.119

	C1	C2	O3
C1		1.3734	2.5509
C2	1.3734		1.1776
O3	2.5509	1.1776

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

using model chemistry: CID/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	-149.814443
Energy at 298.15K	-149.812969
HF Energy	-149.549722
Nuclear repulsion energy	45.241729

	C1	C2	O3
C1		1.3634	2.5545
C2	1.3634		1.1911
O3	2.5545	1.1911

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

using model chemistry: CID/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)