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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	-150.977920
Energy at 298.15K	-150.976385
HF Energy	-150.518105
Nuclear repulsion energy	45.802154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2089	1984	379.89
2	Σ	1079	1024	10.53
3	Π	426	405	43.96
3	Π	426	405	43.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.108

	C1	C2	O3
C1		1.3723	2.5326
C2	1.3723		1.1603
O3	2.5326	1.1603

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

using model chemistry: MP2/cc-pVTZ

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	-150.943454
Energy at 298.15K	-150.941855
HF Energy	-150.455858
Nuclear repulsion energy	45.517921

	C1	C2	O3
C1		1.3660	2.5429
C2	1.3660		1.1769
O3	2.5429	1.1769

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

using model chemistry: MP2/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)