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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	-150.415680
Energy at 298.15K	-150.414095
HF Energy	-150.415680
Nuclear repulsion energy	45.214335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1916	1843	57.01
2	Σ	1063	1022	17.45
3	Π	405	390	32.19
3	Π	405	390	32.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.432
C2	0.000	0.000	-0.067
O3	0.000	0.000	1.124

	C1	C2	O3
C1		1.3658	2.5566
C2	1.3658		1.1908
O3	2.5566	1.1908

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

using model chemistry: B3LYP/3-21G*

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	-150.376685
Energy at 298.15K	-150.375179
HF Energy	-150.376685
Nuclear repulsion energy	45.130520

Number	Element	Mulliken
1	C	0.059
2	C	0.285
3	O	-0.344

	x	y	z	Total
	0.000	0.000	1.283	1.283
CHELPG
AIM
ESP

<r²>	33.584
(<r²>)^1/2	5.795

	C1	C2	O3
C1		1.3660	2.5605
C2	1.3660		1.1945
O3	2.5605	1.1945

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

using model chemistry: B3LYP/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)