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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	-150.896160
Energy at 298.15K	-150.894552
HF Energy	-150.485309
Nuclear repulsion energy	45.349668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2011	1948	232.35
2	Σ	1061	1028	9.04
3	Π	389	377	34.24
3	Π	389	377	34.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.440
C2	0.000	0.000	-0.052
O3	0.000	0.000	1.119

	C1	C2	O3
C1		1.3884	2.5588
C2	1.3884		1.1704
O3	2.5588	1.1704

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

using model chemistry: QCISD/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	-150.861626
Energy at 298.15K	-150.860028
HF Energy	-150.423865
Nuclear repulsion energy	45.141528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1977	1915	120.90
2	Σ	1084	1050	33.72
3	Π	463	448	1.23
3	Π	332	322	50.78

	C1	C2	O3
C1		1.3850	2.5669
C2	1.3850		1.1819
O3	2.5669	1.1819

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)