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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	-151.155235
Energy at 298.15K	-151.153625
HF Energy	-151.155235
Nuclear repulsion energy	46.085851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2080	2000	159.97
2	Σ	1117	1073	17.66
3	Π	385	370	45.16
3	Π	385	370	45.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.102

	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: HSEh1PBE/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	-151.109384
Energy at 298.15K	-151.107795
HF Energy	-151.109384
Nuclear repulsion energy	45.962724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2077	1997	109.44
2	Σ	1128	1084	33.14
3	Π	496	476	4.29
3	Π	312	300	66.31

Number	Element	Mulliken
1	C	-0.191
2	C	0.230
3	O	-0.039

	x	y	z	Total
	0.000	0.000	1.425	1.425
CHELPG
AIM
ESP

<r²>	32.896
(<r²>)^1/2	5.735

	C1	C2	O3
C1		1.3564	2.5196
C2	1.3564		1.1632
O3	2.5196	1.1632

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)