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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	-150.862687
Energy at 298.15K	-150.861145
HF Energy	-150.478051
Nuclear repulsion energy	45.627110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2096	2005	330.82
2	Σ	1095	1047	7.23
3	Π	422	404	38.04
3	Π	422	404	38.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.433
C2	0.000	0.000	-0.049
O3	0.000	0.000	1.112

	C1	C2	O3
C1		1.3847	2.5451
C2	1.3847		1.1604
O3	2.5451	1.1604

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

using model chemistry: CCD/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	-150.828762
Energy at 298.15K	-150.827205
HF Energy	-150.416884
Nuclear repulsion energy	45.413948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2061	1972	121.30
2	Σ	1122	1074	31.73
3	Π	471	451	4.67
3	Π	360	345	48.36

	C1	C2	O3
C1		1.3795	2.5525
C2	1.3795		1.1731
O3	2.5525	1.1731

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

using model chemistry: CCD/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)