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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	-149.865651
Energy at 298.15K	-149.864046
HF Energy	-149.605296
Nuclear repulsion energy	44.892773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1900	1807	373.66
2	Σ	972	925	9.30
3	Π	403	383	56.49
3	Π	403	383	56.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.452
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.131

	C1	C2	O3
C1		1.3964	2.5825
C2	1.3964		1.1861
O3	2.5825	1.1861

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

using model chemistry: MP2/3-21G*

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	-149.835342
Energy at 298.15K	-149.833798
HF Energy	-149.545966
Nuclear repulsion energy	44.548028

	C1	C2	O3
C1		1.3834	2.5938
C2	1.3834		1.2104
O3	2.5938	1.2104

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

using model chemistry: MP2/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)