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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	-150.919969
Energy at 298.15K	-150.918365
HF Energy	-150.483651
Nuclear repulsion energy	45.067430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2004	1954
2	Σ	1020	995
3	Π	395	385
3	Π	394	385

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.449
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.126

	C1	C2	O3
C1		1.3980	2.5749
C2	1.3980		1.1769
O3	2.5749	1.1769

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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	-150.888374
Energy at 298.15K	-150.886710
HF Energy	-150.420608
Nuclear repulsion energy	44.722751

	C1	C2	O3
C1		1.3915	2.5888
C2	1.3915		1.1973
O3	2.5888	1.1973

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)