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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	-151.021709
Energy at 298.15K	-151.020182
HF Energy	-150.529215
Nuclear repulsion energy	45.932850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2098	1989	396.36
2	Σ	1084	1028	11.57
3	Π	431	409	42.71
3	Π	431	409	42.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.421
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3687	2.5256
C2	1.3687		1.1568
O3	2.5256	1.1568

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

using model chemistry: MP2/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	-150.988475
Energy at 298.15K	-150.986881
HF Energy	-150.467069
Nuclear repulsion energy	45.647014

	C1	C2	O3
C1		1.3628	2.5359
C2	1.3628		1.1732
O3	2.5359	1.1732

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

using model chemistry: MP2/cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)