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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	-151.042215
Energy at 298.15K	-151.038272
HF Energy	-150.462156
Nuclear repulsion energy	46.555821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2221	2092	367.99
2	Σ	1171	1103	0.00
3	Π	455	429	74.20
3	Π	455	429	74.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.432
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.116

	C1	C2	O3
C1		1.3759	2.5478
C2	1.3759		1.1718
O3	2.5478	1.1718

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

using model chemistry: G2

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	-151.015529
Energy at 298.15K	-151.011646
HF Energy	-150.402290
Nuclear repulsion energy	46.483197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2265	2134	352.85
2	Σ	1219	1148	13.03
3	Π	524	494	19.25
3	Π	457	431	84.38

	C1	C2	O3
C1		1.3680	2.5573
C2	1.3680		1.1893
O3	2.5573	1.1893

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

using model chemistry: G2

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)