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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	-151.026629
Energy at 298.15K	-151.025007
HF Energy	-150.519324
Nuclear repulsion energy	45.725058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2020	1960
2	Σ	1069	1037
3	Π	382	370
3	Π	381	370

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.426
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.110

	C1	C2	O3
C1		1.3715	2.5360
C2	1.3715		1.1645
O3	2.5360	1.1645

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

using model chemistry: CCSD(T)/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	-150.996075
Energy at 298.15K	-150.994454
HF Energy	-150.457764
Nuclear repulsion energy	45.496415

	C1	C2	O3
C1		1.3686	2.5445
C2	1.3686		1.1759
O3	2.5445	1.1759

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)