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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	-150.531957
Energy at 298.15K	-150.530558
HF Energy	-150.531957
Nuclear repulsion energy	46.901265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2221	2018	407.73
2	Σ	1162	1056	0.19
3	Π	502	457	62.66
3	Π	502	457	62.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.396
C2	0.000	0.000	-0.046
O3	0.000	0.000	1.081

	C1	C2	O3
C1		1.3499	2.4771
C2	1.3499		1.1272
O3	2.4771	1.1272

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

using model chemistry: HF/aug-cc-pVQZ

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	-150.471353
Energy at 298.15K	-150.469980
HF Energy	-150.471353
Nuclear repulsion energy	46.809933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2256	2049	411.85
2	Σ	1194	1085	10.95
3	Π	574	522	9.06
3	Π	468	425	78.77

Number	Element	Mulliken
1	C	-0.223
2	C	0.650
3	O	-0.427

	x	y	z	Total
	0.000	0.000	1.579	1.579
CHELPG
AIM
ESP

<r²>	32.517
(<r²>)^1/2	5.702

	C1	C2	O3
C1		1.3480	2.4801
C2	1.3480		1.1321
O3	2.4801	1.1321

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)