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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	-150.656968
Energy at 298.15K	-150.655192
HF Energy	-150.397172
Nuclear repulsion energy	44.198301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1824	1761	656.20
2	Σ	960	927	36.97
3	Π	325	314	58.39
3	Π	325	314	58.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.477
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.148

	C1	C2	O3
C1		1.4231	2.6249
C2	1.4231		1.2018
O3	2.6249	1.2018

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

using model chemistry: MP2/SDD

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	-150.629963
Energy at 298.15K	-150.628253
HF Energy	-150.338600
Nuclear repulsion energy	43.773510

	C1	C2	O3
C1		1.4129	2.6415
C2	1.4129		1.2286
O3	2.6415	1.2286

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

using model chemistry: MP2/SDD

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)