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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	-150.654667
Energy at 298.15K	-150.652477
HF Energy	-150.375454
Nuclear repulsion energy	44.607131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1855	1787	137.77
2	Σ	1015	978	15.80
3	Π	167	161	45.54
3	Π	167	161	45.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.456
C2	0.000	0.000	-0.063
O3	0.000	0.000	1.139

	C1	C2	O3
C1		1.3932	2.5945
C2	1.3932		1.2014
O3	2.5945	1.2014

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

using model chemistry: QCISD/6-31G

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	-150.626452
Energy at 298.15K	-150.624614
HF Energy	-150.317707
Nuclear repulsion energy	44.362773

	C1	C2	O3
C1		1.3853	2.6033
C2	1.3853		1.2180
O3	2.6033	1.2180

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

using model chemistry: QCISD/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)