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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	-150.904967
Energy at 298.15K	-150.903380
HF Energy	-150.510094
Nuclear repulsion energy	45.862379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2090	1981	432.30
2	Σ	1083	1026	9.95
3	Π	399	378	50.03
3	Π	399	378	50.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.422
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.107

	C1	C2	O3
C1		1.3684	2.5285
C2	1.3684		1.1601
O3	2.5285	1.1601

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

using model chemistry: MP2/TZVP

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	-150.869923
Energy at 298.15K	-150.868304
HF Energy	-150.448856
Nuclear repulsion energy	45.561092

	C1	C2	O3
C1		1.3615	2.5393
C2	1.3615		1.1778
O3	2.5393	1.1778

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

using model chemistry: MP2/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)