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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	-151.142426
Energy at 298.15K	-151.140830
HF Energy	-151.142426
Nuclear repulsion energy	46.086570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2078	1998	162.59
2	Σ	1115	1072	19.37
3	Π	392	377	41.02
3	Π	392	377	41.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3577	2.5147
C2	1.3577		1.1570
O3	2.5147	1.1570

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

using model chemistry: PBE1PBE/aug-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	-151.096658
Energy at 298.15K	-151.095075
HF Energy	-151.096658
Nuclear repulsion energy	45.962417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	1995	114.64
2	Σ	1125	1081	34.67
3	Π	495	476	2.24
3	Π	317	305	62.96

Number	Element	Mulliken
1	C	-0.202
2	C	0.295
3	O	-0.093

	x	y	z	Total
	0.000	0.000	1.388	1.388
CHELPG
AIM
ESP

<r²>	32.980
(<r²>)^1/2	5.743

	C1	C2	O3
C1		1.3569	2.5198
C2	1.3569		1.1629
O3	2.5198	1.1629

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)