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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	-150.627290
Energy at 298.15K	-150.625425
HF Energy	-150.377633
Nuclear repulsion energy	45.034803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1926	1806	195.42
2	Σ	1059	993	17.04
3	Π	279	262	47.16
3	Π	279	262	47.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.443
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.128

	C1	C2	O3
C1		1.3831	2.5711
C2	1.3831		1.1879
O3	2.5711	1.1879

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

using model chemistry: CISD/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	-150.591829
Energy at 298.15K	-150.590107
HF Energy	-150.320864
Nuclear repulsion energy	44.879581

	C1	C2	O3
C1		1.3745	2.5751
C2	1.3745		1.2006
O3	2.5751	1.2006

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

using model chemistry: CISD/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)