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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	-151.025796
Energy at 298.15K	-151.024266
HF Energy	-150.529583
Nuclear repulsion energy	45.923141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2096	1990	407.61
2	Σ	1083	1029	12.35
3	Π	429	408	41.31
3	Π	429	408	41.31

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		1.3688	2.5260
C2	1.3688		1.1572
O3	2.5260	1.1572

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

using model chemistry: MP2/aug-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	-150.992991
Energy at 298.15K	-150.991391
HF Energy	-150.467506
Nuclear repulsion energy	45.632221

	C1	C2	O3
C1		1.3632	2.5367
C2	1.3632		1.1735
O3	2.5367	1.1735

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

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)