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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	-150.912082
Energy at 298.15K	-150.910418
HF Energy	-150.484436
Nuclear repulsion energy	45.195455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	1983	1983
2	Σ	1043	1043
3	Π	363	363
3	Π	363	363

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.445
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.122

	C1	C2	O3
C1		1.3934	2.5674
C2	1.3934		1.1740
O3	2.5674	1.1740

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

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

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	-150.879588
Energy at 298.15K	-150.877938
HF Energy	-150.423012
Nuclear repulsion energy	45.004488

	C1	C2	O3
C1		1.3894	2.5745
C2	1.3894		1.1851
O3	2.5745	1.1851

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

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

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)