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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	-151.098769
Energy at 298.15K	-151.096908
HF Energy	-151.098769
Nuclear repulsion energy	45.198087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1969	1946	99.53
2	Σ	1062	1050	27.75
3	Π	280	277	37.12
3	Π	280	277	37.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.438
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.124

	C1	C2	O3
C1		1.3777	2.5616
C2	1.3777		1.1839
O3	2.5616	1.1839

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-151.056647
Energy at 298.15K	-151.054825
HF Energy	-151.056647
Nuclear repulsion energy	45.067847

Number	Element	Mulliken
1	C	-0.197
2	C	0.470
3	O	-0.273

	x	y	z	Total
	0.000	0.000	1.308	1.308
CHELPG
AIM
ESP

<r²>	33.914
(<r²>)^1/2	5.824

	C1	C2	O3
C1		1.3760	2.5670
C2	1.3760		1.1909
O3	2.5670	1.1909

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)