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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	-150.869180
Energy at 298.15K	-150.867689
HF Energy	-150.501091
Nuclear repulsion energy	46.235051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2156	2003	355.91
2	Σ	1124	1045	3.86
3	Π	451	419	48.13
3	Π	451	419	48.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.414
C2	0.000	0.000	-0.049
O3	0.000	0.000	1.097

	C1	C2	O3
C1		1.3647	2.5109
C2	1.3647		1.1463
O3	2.5109	1.1463

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

using model chemistry: CID/6-311G*

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	-150.827291
Energy at 298.15K	-150.825805
HF Energy	-150.440559
Nuclear repulsion energy	46.082977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2143	1991	179.67
2	Σ	1157	1075	25.20
3	Π	512	475	6.56
3	Π	399	371	62.66

	C1	C2	O3
C1		1.3593	2.5154
C2	1.3593		1.1562
O3	2.5154	1.1562

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

using model chemistry: CID/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)