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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	-151.143772
Energy at 298.15K	-151.141957
HF Energy	-151.143772
Nuclear repulsion energy	45.533081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1976	1954	101.54
2	Σ	1068	1056	25.38
3	Π	296	293	40.99
3	Π	296	293	40.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.428
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3685	2.5431
C2	1.3685		1.1746
O3	2.5431	1.1746

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

using model chemistry: PBEPBEultrafine/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	-151.101622
Energy at 298.15K	-151.099822
HF Energy	-151.101622
Nuclear repulsion energy	45.401019

Number	Element	Mulliken
1	C	-0.191
2	C	0.292
3	O	-0.100

	x	y	z	Total
	0.000	0.000	1.385	1.385
CHELPG
AIM
ESP

<r²>	33.531
(<r²>)^1/2	5.791

	C1	C2	O3
C1		1.3667	2.5484
C2	1.3667		1.1817
O3	2.5484	1.1817

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)