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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	-151.152128
Energy at 298.15K	-151.150367
HF Energy	-151.152128
Nuclear repulsion energy	45.545850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1975	1951	97.25
2	Σ	1063	1050	25.78
3	Π	320	316	38.56
3	Π	320	316	38.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.111

	C1	C2	O3
C1		1.3690	2.5356
C2	1.3690		1.1666
O3	2.5356	1.1666

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

using model chemistry: PBEPBE/Def2TZVPP

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	-151.109482
Energy at 298.15K	-151.107708
HF Energy	-151.109482
Nuclear repulsion energy	45.420432

Number	Element	Mulliken
1	C	-0.125
2	C	0.163
3	O	-0.038

	x	y	z	Total
	0.000	0.000	1.416	1.416
CHELPG
AIM
ESP

<r²>	33.466
(<r²>)^1/2	5.785

	C1	C2	O3
C1		1.3682	2.5395
C2	1.3682		1.1713
O3	2.5395	1.1713

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)