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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	-151.029809
Energy at 298.15K	-151.028228
HF Energy	-150.518385
Nuclear repulsion energy	45.551126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2025	1970
2	Σ	1045	1017
3	Π	405	394
3	Π	404	393

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.431
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.114

	C1	C2	O3
C1		1.3770	2.5452
C2	1.3770		1.1683
O3	2.5452	1.1683

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

using model chemistry: MP4/aug-cc-pVTZ

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	-151.000091
Energy at 298.15K	-150.998447
HF Energy	-150.455605
Nuclear repulsion energy	45.212086

	C1	C2	O3
C1		1.3719	2.5591
C2	1.3719		1.1873
O3	2.5591	1.1873

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

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)