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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	-151.122836
Energy at 298.15K	-151.121304
HF Energy	-150.530724
Nuclear repulsion energy	46.263231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2099	2099	226.96
2	Σ	1122	1122	9.43
3	Π	426	426	39.32
3	Π	426	426	39.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.409
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.097

	C1	C2	O3
C1		1.3558	2.5063
C2	1.3558		1.1505
O3	2.5063	1.1505

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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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	-151.089492
Energy at 298.15K	-151.087958
HF Energy	-150.469684
Nuclear repulsion energy	46.074925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2073	2073	139.80
2	Σ	1136	1136	29.88
3	Π	494	494	2.61
3	Π	363	363	56.74

	C1	C2	O3
C1		1.3541	2.5138
C2	1.3541		1.1597
O3	2.5138	1.1597

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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)