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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	-151.026282
Energy at 298.15K	-151.024659
HF Energy	-150.519457
Nuclear repulsion energy	45.753655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2015	2015
2	Σ	1074	1074
3	Π	381	381
3	Π	381	381

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.109

	C1	C2	O3
C1		1.3705	2.5343
C2	1.3705		1.1639
O3	2.5343	1.1639

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

using model chemistry: QCISD(TQ)/aug-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	-150.995294
Energy at 298.15K	-150.993673
HF Energy	-150.458150
Nuclear repulsion energy	45.552839

	C1	C2	O3
C1		1.3682	2.5418
C2	1.3682		1.1737
O3	2.5418	1.1737

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

using model chemistry: QCISD(TQ)/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)