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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	-26.709048
Energy at 298.15K	-26.707196
HF Energy	-26.449245
Nuclear repulsion energy	21.234408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1795	1752	705.70
2	Σ	930	907	28.58
3	Π	290	283	52.38
3	Π	290	283	52.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.488
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.154

	C1	C2	O3
C1		1.4367	2.6423
C2	1.4367		1.2056
O3	2.6423	1.2056

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

using model chemistry: MP2/CEP-121G

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	-26.681908
Energy at 298.15K	-26.680133
HF Energy	-26.390307
Nuclear repulsion energy	21.025580

	C1	C2	O3
C1		1.4237	2.6569
C2	1.4237		1.2332
O3	2.6569	1.2332

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

using model chemistry: MP2/CEP-121G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)