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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	-151.035732
Energy at 298.15K	-151.034188
HF Energy	-150.530331
Nuclear repulsion energy	46.122838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2082	1985	227.94
2	Σ	1107	1055	9.17
3	Π	420	401	37.82
3	Π	420	401	37.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.414
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.100

	C1	C2	O3
C1		1.3616	2.5146
C2	1.3616		1.1530
O3	2.5146	1.1530

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

using model chemistry: CCSD/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	-151.002616
Energy at 298.15K	-151.001071
HF Energy	-150.469237
Nuclear repulsion energy	45.935395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2055	1959	140.01
2	Σ	1122	1070	29.86
3	Π	488	465	2.35
3	Π	359	342	55.15

	C1	C2	O3
C1		1.3596	2.5220
C2	1.3596		1.1624
O3	2.5220	1.1624

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

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)