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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	-150.865814
Energy at 298.15K	-150.864020
HF Energy	-150.458108
Nuclear repulsion energy	45.309585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2004	1922
2	Σ	1073	1029
3	Π	309	296
3	Π	309	296

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.436
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.120

	C1	C2	O3
C1		1.3776	2.5562
C2	1.3776		1.1787
O3	2.5562	1.1787

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

using model chemistry: QCISD(T)/6-31G*

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	-150.834401
Energy at 298.15K	-150.832695
HF Energy	-150.397109
Nuclear repulsion energy	45.100806

	C1	C2	O3
C1		1.3724	2.5639
C2	1.3724		1.1915
O3	2.5639	1.1915

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

using model chemistry: QCISD(T)/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)