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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	-151.316775
Energy at 298.15K	-151.315154
HF Energy	-151.316775
Nuclear repulsion energy	46.001882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2031	1963	140.82
2	Σ	1106	1069	19.68
3	Π	380	367	40.41
3	Π	380	367	40.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.414
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.104

	C1	C2	O3
C1		1.3554	2.5175
C2	1.3554		1.1621
O3	2.5175	1.1621

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-151.276731
Energy at 298.15K	-151.275127
HF Energy	-151.276731
Nuclear repulsion energy	45.882837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2039	1971	103.65
2	Σ	1113	1076	32.80
3	Π	484	468	4.30
3	Π	309	298	65.60

Number	Element	Mulliken
1	C	-0.178
2	C	0.222
3	O	-0.044

	x	y	z	Total
	0.000	0.000	1.375	1.375
CHELPG
AIM
ESP

<r²>	32.991
(<r²>)^1/2	5.744

	C1	C2	O3
C1		1.3563	2.5231
C2	1.3563		1.1668
O3	2.5231	1.1668

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)